(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol

C13H18O7S — CID 127028585

IUPAC(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18O7S/c1-19-13-12(16)11(15)10(14)9(20-13)7-21(17,18)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyGUNNORGSUJTVQX-BNDIWNMDSA-N
MW318.35 g/mol
LogP-1.09
Rot. Bonds4

About (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol

(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol (PubChem CID 127028585) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
PubChem CID127028585
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
SMILESCO[C@H]1O[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H18O7S/c1-19-13-12(16)11(15)10(14)9(20-13)7-21(17,18)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11+,12+,13+/m1/s1
InChIKeyGUNNORGSUJTVQX-BNDIWNMDSA-N
XLogP-1.09
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol (CID 127028585) is (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol is CO[C@H]1O[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
The InChIKey is GUNNORGSUJTVQX-BNDIWNMDSA-N. The full InChI is InChI=1S/C13H18O7S/c1-19-13-12(16)11(15)10(14)9(20-13)7-21(17,18)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol?
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol has a molecular weight of 318.35 g/mol, XLogP of -1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol is sourced from PubChem (CID 127028585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).