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Cyclopentanemethanesulfonicacid, 3-hydroxy-, cis- (9CI) structure
Cyclopentanemethanesulfonicacid, 3-hydroxy-, cis- (9CI) structure

Cyclopentanemethanesulfonicacid, 3-hydroxy-, cis- (9CI)

Iupac Name:5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;methanesulfonic acid;trihydrate
CAS No.:199191-69-0
Molecular Weight:563.081
1. Names and Identifiers
1.1 Name
Cyclopentanemethanesulfonicacid, 3-hydroxy-, cis- (9CI)
1.2 Synonyms

[(1S,3R)-3-hydroxycyclopentyl]methanesulfonic acid 64646-22-6 CTK2F2430 Cyclopentanemethanesulfonic acid, 3-hydroxy-, cis- (9CI) Cyclopentanemethanesulfonicacid, 3-hydroxy-, cis- (9CI) DTXSID90724107

1.3 CAS No.
199191-69-0
1.4 CID
656685
1.5 Molecular Formula
C6H11NO (isomer)
1.6 Inchi
InChI=1S/C21H21ClN4OS.CH4O3S.3H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;1-5(2,3)4;;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H3,(H,2,3,4);3*1H2
1.7 InChkey
WLQZEFFFIUHSJB-UHFFFAOYSA-N
1.8 Canonical Smiles
CS(=O)(=O)O.C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.O.O
1.9 Isomers Smiles
CS(=O)(=O)O.C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.O.O
2. 3D Conformer
3. Properties
3.1 Boiling Point
220.5°Cat760mmHg
3.2 Vapour
1.13E-29mmHg at 25°C
3.3 Flash Point
87.9°C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

5. Computational chemical data
  • Molecular Weight:563.081g/mol
  • Molecular Formula:C6H11NO
  • Compound Is Canonicalized:True
  • Exact Mass:562.132
  • Monoisotopic Mass:562.132
  • Complexity:665
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:143A^2
  • Heavy Atom Count:36
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:5
  • CACTVS Substructure Key Fingerprint: AAADceB7uABkAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB9AAAHgYQSAAADArB2iSz8dPAAIKs AidycHCDABAhBwBJmDkoZpiIYLLBn5GUIAxglALIyAcciMCODAACAAIHAAAYAAQABA4AAAAAAAAA AA==
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