3D Mol Similar

MOLPORT-009-746-340

Iupac Name：(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

CAS No.：50-99-7

Molecular Weight：180.156

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1. Names and Identifiers

1.1 Name: MOLPORT-009-746-340
1.2 Synonyms: 2-fluoro-n-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide AKOS024524265 F5857-4338 MCULE-8314785090 VU0525368-1

1.3 CAS No.: 50-99-7

1.4 CID: 107526

1.5 Molecular Formula: C₁₄H₉NO₆ (isomer)

1.6 Inchi: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

1.7 InChkey: GZCGUPFRVQAUEE-SLPGGIOYSA-N

1.8 Canonical Smiles: C(C(C(C(C(C=O)O)O)O)O)O

1.9 Isomers Smiles: C([C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O)O

2. Properties

3.1 Melting point: 146℃

3.1 Refractive index: 1.573

3.1 Vapour pressure: 8.0X10-14 mm Hg at 25 °C /extrapolated from a higher solid-phase temperature range/

3.1 Precise Quality: 180.06300

3.1 PSA: 118.22000

3.1 logP: -3.37880

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 1

4.1 RTECS: LZ6600000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：180.156g/mol
Molecular Formula：C_₁₄H_₉NO_₆
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：180.06338810
Monoisotopic Mass：180.06338810
Complexity：138
Rotatable Bond Count：5
Hydrogen Bond Donor Count：5
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：118
Heavy Atom Count：12
Defined Atom Stereocenter Count：4
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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