1-(benzenesulfonyl)cyclopentane-1-carboxylic acid

C12H14O4S — CID 14938070

IUPAC1-(benzenesulfonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C12H14O4S/c13-11(14)12(8-4-5-9-12)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKeyMSNDNUCIDZJDMT-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.86
Rot. Bonds3

About 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid

1-(benzenesulfonyl)cyclopentane-1-carboxylic acid (PubChem CID 14938070) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)cyclopentane-1-carboxylic acid
PubChem CID14938070
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name1-(benzenesulfonyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccccc2)CCCC1
InChIInChI=1S/C12H14O4S/c13-11(14)12(8-4-5-9-12)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
InChIKeyMSNDNUCIDZJDMT-UHFFFAOYSA-N
XLogP1.86
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid (CID 14938070) is 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccccc2)CCCC1.
What is the InChIKey of 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid?
The InChIKey is MSNDNUCIDZJDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c13-11(14)12(8-4-5-9-12)17(15,16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14).
What are the key properties of 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid?
1-(benzenesulfonyl)cyclopentane-1-carboxylic acid has a molecular weight of 254.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 14938070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).