(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol

C15H22O4S — CID 90365866

IUPAC(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol
SMILESCC(C)[C@@H]1C[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22O4S/c1-10(2)13-8-11(14(16)15(13)17)9-20(18,19)12-6-4-3-5-7-12/h3-7,10-11,13-17H,8-9H2,1-2H3/t11-,13+,14-,15+/m1/s1
InChIKeyVSXRSXJDYQXQOF-BEAPCOKYSA-N
MW298.40 g/mol
LogP1.47
Rot. Bonds4

About (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol

(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol (PubChem CID 90365866) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol
PubChem CID90365866
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol
SMILESCC(C)[C@@H]1C[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C15H22O4S/c1-10(2)13-8-11(14(16)15(13)17)9-20(18,19)12-6-4-3-5-7-12/h3-7,10-11,13-17H,8-9H2,1-2H3/t11-,13+,14-,15+/m1/s1
InChIKeyVSXRSXJDYQXQOF-BEAPCOKYSA-N
XLogP1.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol (CID 90365866) is (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol is CC(C)[C@@H]1C[C@H](CS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol?
The InChIKey is VSXRSXJDYQXQOF-BEAPCOKYSA-N. The full InChI is InChI=1S/C15H22O4S/c1-10(2)13-8-11(14(16)15(13)17)9-20(18,19)12-6-4-3-5-7-12/h3-7,10-11,13-17H,8-9H2,1-2H3/t11-,13+,14-,15+/m1/s1.
What are the key properties of (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol?
(1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol has a molecular weight of 298.40 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5S)-3-(benzenesulfonylmethyl)-5-propan-2-ylcyclopentane-1,2-diol is sourced from PubChem (CID 90365866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).