(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol

C13H18O7S — CID 131866199

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
SMILESCc1ccc(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O7S/c1-7-2-4-8(5-3-7)21(18,19)13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyOODQSDHOXCSGOM-LBELIVKGSA-N
MW318.35 g/mol
LogP-1.43
Rot. Bonds3

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol (PubChem CID 131866199) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
PubChem CID131866199
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol
SMILESCc1ccc(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H18O7S/c1-7-2-4-8(5-3-7)21(18,19)13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyOODQSDHOXCSGOM-LBELIVKGSA-N
XLogP-1.43
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol (CID 131866199) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol is Cc1ccc(S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol?
The InChIKey is OODQSDHOXCSGOM-LBELIVKGSA-N. The full InChI is InChI=1S/C13H18O7S/c1-7-2-4-8(5-3-7)21(18,19)13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol has a molecular weight of 318.35 g/mol, XLogP of -1.43, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfonyloxane-3,4,5-triol is sourced from PubChem (CID 131866199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).