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

C18H26O5S — CID 135242389

IUPAC(2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol
SMILESC=CC[C@@H]1C[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/c1-2-6-13-9-14(10-15(20)11-19)18(21)17(13)12-24(22,23)16-7-4-3-5-8-16/h2-5,7-8,13-15,17-21H,1,6,9-12H2/t13-,14-,15+,17+,18+/m1/s1
InChIKeyIFKZWDYVVODEIL-YONAWACDSA-N
MW354.47 g/mol
LogP1.39
Rot. Bonds8

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

(2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol (PubChem CID 135242389) has the molecular formula C18H26O5S and a molecular weight of 354.47 g/mol. Its IUPAC name is (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol
PubChem CID135242389
Molecular FormulaC18H26O5S
Molecular Weight354.47 g/mol
Exact Mass354.15
IUPAC Name(2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol
SMILESC=CC[C@@H]1C[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H26O5S/c1-2-6-13-9-14(10-15(20)11-19)18(21)17(13)12-24(22,23)16-7-4-3-5-8-16/h2-5,7-8,13-15,17-21H,1,6,9-12H2/t13-,14-,15+,17+,18+/m1/s1
InChIKeyIFKZWDYVVODEIL-YONAWACDSA-N
XLogP1.39
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol (CID 135242389) is (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol is C=CC[C@@H]1C[C@H](C[C@H](O)CO)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol?
The InChIKey is IFKZWDYVVODEIL-YONAWACDSA-N. The full InChI is InChI=1S/C18H26O5S/c1-2-6-13-9-14(10-15(20)11-19)18(21)17(13)12-24(22,23)16-7-4-3-5-8-16/h2-5,7-8,13-15,17-21H,1,6,9-12H2/t13-,14-,15+,17+,18+/m1/s1.
What are the key properties of (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol?
(2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol has a molecular weight of 354.47 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R,2S,3S,4R)-3-(benzenesulfonylmethyl)-2-hydroxy-4-prop-2-enylcyclopentyl]propane-1,2-diol is sourced from PubChem (CID 135242389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).