(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid

C13H18O10S — CID 87585712

IUPAC(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C(O)(O)[C@@H](O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C13H18O10S/c1-7-2-4-8(5-3-7)24(21,22)23-6-9(14)13(19,20)11(16)10(15)12(17)18/h2-5,9-11,14-16,19-20H,6H2,1H3,(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyYGWYHWDVRCGPRX-MXWKQRLJSA-N
MW366.34 g/mol
LogP-2.45
Rot. Bonds8

About (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid

(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid (PubChem CID 87585712) has the molecular formula C13H18O10S and a molecular weight of 366.34 g/mol. Its IUPAC name is (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid
PubChem CID87585712
Molecular FormulaC13H18O10S
Molecular Weight366.34 g/mol
Exact Mass366.06
IUPAC Name(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid
SMILESCc1ccc(S(=O)(=O)OC[C@@H](O)C(O)(O)[C@@H](O)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C13H18O10S/c1-7-2-4-8(5-3-7)24(21,22)23-6-9(14)13(19,20)11(16)10(15)12(17)18/h2-5,9-11,14-16,19-20H,6H2,1H3,(H,17,18)/t9-,10-,11+/m1/s1
InChIKeyYGWYHWDVRCGPRX-MXWKQRLJSA-N
XLogP-2.45
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 5-2.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2R)-2,3-dihydroxy-3-methylbutyl] 4-methylbenzenesulfonate
CID 11000254
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203
[(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 10557292
[(Z,2R)-2-hydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 10084502
[(2S,3R)-2-bromo-3-hydroxybutyl] 4-methylbenzenesulfonate
CID 134993248
[(2R,3S)-2-hydroxy-3-methylpentyl] 4-methylbenzenesulfonate
CID 59131945
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(3R,4R)-3,4-dihydroxy-2-propan-2-yloxypentyl] 4-methylbenzenesulfonate
CID 89360381

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
The IUPAC name of (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid (CID 87585712) is (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid.
What is the SMILES notation for (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
The canonical SMILES for (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid is Cc1ccc(S(=O)(=O)OC[C@@H](O)C(O)(O)[C@@H](O)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
The InChIKey is YGWYHWDVRCGPRX-MXWKQRLJSA-N. The full InChI is InChI=1S/C13H18O10S/c1-7-2-4-8(5-3-7)24(21,22)23-6-9(14)13(19,20)11(16)10(15)12(17)18/h2-5,9-11,14-16,19-20H,6H2,1H3,(H,17,18)/t9-,10-,11+/m1/s1.
What are the key properties of (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid?
(2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid has a molecular weight of 366.34 g/mol, XLogP of -2.45, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2,3,4,4,5-pentahydroxy-6-(4-methylphenyl)sulfonyloxyhexanoic acid is sourced from PubChem (CID 87585712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).