2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid

C13H16O4S — CID 82487615

IUPAC2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C13H16O4S/c1-8(2)18(16,17)10-5-3-9(4-6-10)11-7-12(11)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15)
InChIKeyJCJNFHBVRXTFQC-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.06
Rot. Bonds4

About 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid

2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 82487615) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid
PubChem CID82487615
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(C2CC2C(=O)O)cc1
InChIInChI=1S/C13H16O4S/c1-8(2)18(16,17)10-5-3-9(4-6-10)11-7-12(11)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15)
InChIKeyJCJNFHBVRXTFQC-UHFFFAOYSA-N
XLogP2.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
trans-(1R,2R)-2-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxylic acid
CID 94682447
(1R)-2-(4-hydroxyphenyl)cyclopropane-1-carboxylic acid
CID 105437337
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
2-(4-phosphanylphenyl)cyclopropane-1-carboxylic acid
CID 126735709
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903
trans-(1R,2R)-2-[4-[(4-ethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxylic acid
CID 136584796
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid (CID 82487615) is 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid is CC(C)S(=O)(=O)c1ccc(C2CC2C(=O)O)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is JCJNFHBVRXTFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8(2)18(16,17)10-5-3-9(4-6-10)11-7-12(11)13(14)15/h3-6,8,11-12H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid?
2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 268.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 82487615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).