(3-cyclopentylphenyl) benzenesulfonate

C17H18O3S — CID 88574354

IUPAC(3-cyclopentylphenyl) benzenesulfonate
SMILESO=S(=O)(Oc1cccc(C2CCCC2)c1)c1ccccc1
InChIInChI=1S/C17H18O3S/c18-21(19,17-11-2-1-3-12-17)20-16-10-6-9-15(13-16)14-7-4-5-8-14/h1-3,6,9-14H,4-5,7-8H2
InChIKeyPNXAQLHGFHLRNL-UHFFFAOYSA-N
MW302.39 g/mol
LogP4.11
Rot. Bonds4

About (3-cyclopentylphenyl) benzenesulfonate

(3-cyclopentylphenyl) benzenesulfonate (PubChem CID 88574354) has the molecular formula C17H18O3S and a molecular weight of 302.39 g/mol. Its IUPAC name is (3-cyclopentylphenyl) benzenesulfonate.

Molecular Properties

Compound Name(3-cyclopentylphenyl) benzenesulfonate
PubChem CID88574354
Molecular FormulaC17H18O3S
Molecular Weight302.39 g/mol
Exact Mass302.10
IUPAC Name(3-cyclopentylphenyl) benzenesulfonate
SMILESO=S(=O)(Oc1cccc(C2CCCC2)c1)c1ccccc1
InChIInChI=1S/C17H18O3S/c18-21(19,17-11-2-1-3-12-17)20-16-10-6-9-15(13-16)14-7-4-5-8-14/h1-3,6,9-14H,4-5,7-8H2
InChIKeyPNXAQLHGFHLRNL-UHFFFAOYSA-N
XLogP4.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.11
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 (3-cyclopentylphenyl) benzenesulfonate?
The IUPAC name of (3-cyclopentylphenyl) benzenesulfonate (CID 88574354) is (3-cyclopentylphenyl) benzenesulfonate.
What is the SMILES notation for (3-cyclopentylphenyl) benzenesulfonate?
The canonical SMILES for (3-cyclopentylphenyl) benzenesulfonate is O=S(=O)(Oc1cccc(C2CCCC2)c1)c1ccccc1.
What is the InChIKey of (3-cyclopentylphenyl) benzenesulfonate?
The InChIKey is PNXAQLHGFHLRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c18-21(19,17-11-2-1-3-12-17)20-16-10-6-9-15(13-16)14-7-4-5-8-14/h1-3,6,9-14H,4-5,7-8H2.
What are the key properties of (3-cyclopentylphenyl) benzenesulfonate?
(3-cyclopentylphenyl) benzenesulfonate has a molecular weight of 302.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentylphenyl) benzenesulfonate is sourced from PubChem (CID 88574354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).