2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid

C14H18O4S — CID 113314460

IUPAC2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CS(=O)(=O)C1CCCC1
InChIInChI=1S/C14H18O4S/c15-14(16)9-11-5-1-2-6-12(11)10-19(17,18)13-7-3-4-8-13/h1-2,5-6,13H,3-4,7-10H2,(H,15,16)
InChIKeyXGWJNIREJYZNRW-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.17
Rot. Bonds5

About 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid

2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid (PubChem CID 113314460) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid
PubChem CID113314460
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CS(=O)(=O)C1CCCC1
InChIInChI=1S/C14H18O4S/c15-14(16)9-11-5-1-2-6-12(11)10-19(17,18)13-7-3-4-8-13/h1-2,5-6,13H,3-4,7-10H2,(H,15,16)
InChIKeyXGWJNIREJYZNRW-UHFFFAOYSA-N
XLogP2.17
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(cyclopentylsulfonylmethyl)phenyl]methanamine
CID 64696628
2-[4-(cyclohexylsulfonylmethyl)phenyl]acetic acid
CID 105345572
2-[2-(3-cyclopentylsulfonylpropanoylamino)phenyl]acetic acid
CID 119218357
CID 172781001
CID 172781001
CID 172781038
CID 172781038
[4-(cyclopentylsulfonylmethyl)phenyl]methanol
CID 110004765
3-cyclohexylsulfonyl-1-phenylpropan-1-one
CID 116694882
2-[2-[(2-methylphenyl)sulfonylmethyl]phenyl]acetic acid
CID 115461297
3-(2-cyclobutylsulfonylphenyl)propanoic acid
CID 117424665
(2R)-2-benzyl-3-cyclopentylsulfonylpropanoic acid
CID 70042676
cyclohexylsulfonylmethylsulfonylbenzene
CID 141082573
(2S)-2-benzyl-3-cyclohexylsulfonylpropanoic acid
CID 67853712

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid?
The IUPAC name of 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid (CID 113314460) is 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid is O=C(O)Cc1ccccc1CS(=O)(=O)C1CCCC1.
What is the InChIKey of 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid?
The InChIKey is XGWJNIREJYZNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c15-14(16)9-11-5-1-2-6-12(11)10-19(17,18)13-7-3-4-8-13/h1-2,5-6,13H,3-4,7-10H2,(H,15,16).
What are the key properties of 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid?
2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid has a molecular weight of 282.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylsulfonylmethyl)phenyl]acetic acid is sourced from PubChem (CID 113314460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).