(2-cyclopentylphenyl) ethenesulfonate

C13H16O3S — CID 88574431

IUPAC(2-cyclopentylphenyl) ethenesulfonate
SMILESC=CS(=O)(=O)Oc1ccccc1C1CCCC1
InChIInChI=1S/C13H16O3S/c1-2-17(14,15)16-13-10-6-5-9-12(13)11-7-3-4-8-11/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyNOMOBIPSGUDXTF-UHFFFAOYSA-N
MW252.33 g/mol
LogP3.20
Rot. Bonds4

About (2-cyclopentylphenyl) ethenesulfonate

(2-cyclopentylphenyl) ethenesulfonate (PubChem CID 88574431) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (2-cyclopentylphenyl) ethenesulfonate.

Molecular Properties

Compound Name(2-cyclopentylphenyl) ethenesulfonate
PubChem CID88574431
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(2-cyclopentylphenyl) ethenesulfonate
SMILESC=CS(=O)(=O)Oc1ccccc1C1CCCC1
InChIInChI=1S/C13H16O3S/c1-2-17(14,15)16-13-10-6-5-9-12(13)11-7-3-4-8-11/h2,5-6,9-11H,1,3-4,7-8H2
InChIKeyNOMOBIPSGUDXTF-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentylphenyl) ethenesulfonate?
The IUPAC name of (2-cyclopentylphenyl) ethenesulfonate (CID 88574431) is (2-cyclopentylphenyl) ethenesulfonate.
What is the SMILES notation for (2-cyclopentylphenyl) ethenesulfonate?
The canonical SMILES for (2-cyclopentylphenyl) ethenesulfonate is C=CS(=O)(=O)Oc1ccccc1C1CCCC1.
What is the InChIKey of (2-cyclopentylphenyl) ethenesulfonate?
The InChIKey is NOMOBIPSGUDXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-17(14,15)16-13-10-6-5-9-12(13)11-7-3-4-8-11/h2,5-6,9-11H,1,3-4,7-8H2.
What are the key properties of (2-cyclopentylphenyl) ethenesulfonate?
(2-cyclopentylphenyl) ethenesulfonate has a molecular weight of 252.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentylphenyl) ethenesulfonate is sourced from PubChem (CID 88574431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).