(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

C17H24O6S — CID 58077742

IUPAC(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O6S/c1-2-6-15-14(17(20)16(23-15)9-12(19)10-18)11-24(21,22)13-7-4-3-5-8-13/h2-5,7-8,12,14-20H,1,6,9-11H2/t12-,14-,15-,16+,17+/m0/s1
InChIKeyMYNHFDZCBSFZCV-ZZTPXLKCSA-N
MW356.44 g/mol
LogP0.52
Rot. Bonds8

About (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (PubChem CID 58077742) has the molecular formula C17H24O6S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
PubChem CID58077742
Molecular FormulaC17H24O6S
Molecular Weight356.44 g/mol
Exact Mass356.13
IUPAC Name(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O6S/c1-2-6-15-14(17(20)16(23-15)9-12(19)10-18)11-24(21,22)13-7-4-3-5-8-13/h2-5,7-8,12,14-20H,1,6,9-11H2/t12-,14-,15-,16+,17+/m0/s1
InChIKeyMYNHFDZCBSFZCV-ZZTPXLKCSA-N
XLogP0.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
2-Phenylethyl alpha-D-mannopyranosyl sulfone
CID 51351561
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
[(2S,4S,5R)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11278576
[(2S,4R,5S)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11381571
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
(2R,4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylsulfanylhept-6-ene-2,4-diol
CID 14167466
(2R,3S,4R,5R)-2-(benzenesulfonyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 91597627
ethyl 2-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-dihydroxypropyl]-4-methoxyoxolan-2-yl]acetate
CID 132528216
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
[(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844362
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]methanol
CID 134844363

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (CID 58077742) is (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The InChIKey is MYNHFDZCBSFZCV-ZZTPXLKCSA-N. The full InChI is InChI=1S/C17H24O6S/c1-2-6-15-14(17(20)16(23-15)9-12(19)10-18)11-24(21,22)13-7-4-3-5-8-13/h2-5,7-8,12,14-20H,1,6,9-11H2/t12-,14-,15-,16+,17+/m0/s1.
What are the key properties of (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol has a molecular weight of 356.44 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 58077742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).