(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

C13H18O7S — CID 134882909

IUPAC(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESO=S(=O)(CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H18O7S/c14-6-9(15)13-12(17)11(16)10(20-13)7-21(18,19)8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10?,11+,12-,13-/m1/s1
InChIKeySNJUSDSQOCLSNI-GHVXPYCRSA-N
MW318.35 g/mol
LogP-1.70
Rot. Bonds5

About (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (PubChem CID 134882909) has the molecular formula C13H18O7S and a molecular weight of 318.35 g/mol. Its IUPAC name is (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
PubChem CID134882909
Molecular FormulaC13H18O7S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
SMILESO=S(=O)(CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H18O7S/c14-6-9(15)13-12(17)11(16)10(20-13)7-21(18,19)8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10?,11+,12-,13-/m1/s1
InChIKeySNJUSDSQOCLSNI-GHVXPYCRSA-N
XLogP-1.70
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol with MolForge

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Related Compounds

phenyl thio-beta-D-galactopyranoside
CID 2802071
4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide
CID 168266201
alpha-D-Glucopyranoside, phenyl 1-thio-
CID 54171670
beta-D-Glucofuranoside, phenyl 1-thio-
CID 57147889
Phenyl beta-D-thiogalactopyranoside
CID 314404
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(phenylsulfanylmethyl)oxolane-3,4-diol
CID 46875436
Benzyl Alpha-D-Mannopyranosyl Sulfone
CID 51351570
(2S,3S,4S,5S,6S)-2-(benzenesulfonylmethyl)-6-methoxyoxane-3,4,5-triol
CID 127028585
4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbenzenesulfonamide
CID 172453855
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfonylbenzenesulfonamide
CID 172462046
(3S,4S,2R,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479977
(2S,3S,4S,5R)-5-(Hydroxymethyl)-2-(phenylthiomethyl)oxolane-3,4-diol
CID 479994

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol (CID 134882909) is (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is O=S(=O)(CC1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
The InChIKey is SNJUSDSQOCLSNI-GHVXPYCRSA-N. The full InChI is InChI=1S/C13H18O7S/c14-6-9(15)13-12(17)11(16)10(20-13)7-21(18,19)8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10?,11+,12-,13-/m1/s1.
What are the key properties of (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol?
(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol has a molecular weight of 318.35 g/mol, XLogP of -1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-2-(benzenesulfonylmethyl)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol is sourced from PubChem (CID 134882909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).