2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

C16H18Cl2O4S — CID 67084660

IUPAC2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)O)C(C3CCCC3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H18Cl2O4S/c1-23(21,22)12-8-6-11(7-9-12)15(14(19)20)13(16(15,17)18)10-4-2-3-5-10/h6-10,13H,2-5H2,1H3,(H,19,20)
InChIKeyCURVPHZEQAVYQW-UHFFFAOYSA-N
MW377.29 g/mol
LogP3.41
Rot. Bonds4

About 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid

2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 67084660) has the molecular formula C16H18Cl2O4S and a molecular weight of 377.29 g/mol. Its IUPAC name is 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID67084660
Molecular FormulaC16H18Cl2O4S
Molecular Weight377.29 g/mol
Exact Mass376.03
IUPAC Name2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2(C(=O)O)C(C3CCCC3)C2(Cl)Cl)cc1
InChIInChI=1S/C16H18Cl2O4S/c1-23(21,22)12-8-6-11(7-9-12)15(14(19)20)13(16(15,17)18)10-4-2-3-5-10/h6-10,13H,2-5H2,1H3,(H,19,20)
InChIKeyCURVPHZEQAVYQW-UHFFFAOYSA-N
XLogP3.41
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 67084449
1-[(1R,2S)-2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropyl]ethanone
CID 67953738
[2-cyclohexyl-1-(4-methylsulfonylphenyl)cyclopropyl]methanol
CID 67084525
1-(cyclopentylmethyl)-1-(4-methylsulfonylphenyl)urea
CID 67490157
2-(N-methyl-4-methylsulfonylanilino)cyclohexan-1-ol
CID 102635903
1-[(1S,2S)-2-cyclohexylcyclopropyl]-4-methylsulfonylbenzene
CID 70255200
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049
2-(N-cyclopentyl-4-methylsulfonylanilino)acetic acid
CID 60840698
(E)-3-cyclohexyl-3-(4-methylsulfonylphenyl)prop-2-enoic acid
CID 150155729
N-methyl-1-(4-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 121496267
2-(4-methylsulfonylphenyl)oxiran-2-ol
CID 139947405
cyclopentyl-(4-methylsulfonylphenyl)methanol
CID 115840633

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid (CID 67084660) is 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is CS(=O)(=O)c1ccc(C2(C(=O)O)C(C3CCCC3)C2(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is CURVPHZEQAVYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O4S/c1-23(21,22)12-8-6-11(7-9-12)15(14(19)20)13(16(15,17)18)10-4-2-3-5-10/h6-10,13H,2-5H2,1H3,(H,19,20).
What are the key properties of 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid?
2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 377.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-cyclopentyl-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67084660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).