1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid

C15H20O4S — CID 117114286

IUPAC1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(c1ccc(C2(C(=O)O)CCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C15H20O4S/c1-14(2,20(3,18)19)11-5-7-12(8-6-11)15(13(16)17)9-4-10-15/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyOVFCCHBQXQPFED-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.47
Rot. Bonds4

About 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid

1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117114286) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117114286
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid
SMILESCC(C)(c1ccc(C2(C(=O)O)CCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C15H20O4S/c1-14(2,20(3,18)19)11-5-7-12(8-6-11)15(13(16)17)9-4-10-15/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyOVFCCHBQXQPFED-UHFFFAOYSA-N
XLogP2.47
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-[4-(1,1-difluoro-2-methylpropyl)phenyl]cyclobutane-1-carboxylic acid
CID 116992097
1-(4-methylsulfonyloxyphenyl)cyclohexane-1-carboxylic acid
CID 117480882
1-[4-(2,2-dimethylpropyl)phenyl]cyclopentane-1-carboxylic acid
CID 117405474
1-(3-methoxy-4-methylsulfonylphenyl)cyclobutane-1-carboxylic acid
CID 117457835
1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117114132
1-(3-methyl-4-methylsulfonylphenyl)cyclopentane-1-carboxylic acid
CID 117453832
1-pyridin-4-ylcyclobutane-1-carboxylic acid
CID 55265399
1-(4-tert-butylphenyl)-3-oxocyclobutane-1-carboxylic acid
CID 64906263
8-(4-tert-butylphenyl)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 12595564
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117112292
1-(4-anilinophenyl)cyclobutane-1-carboxylic acid
CID 82537404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid (CID 117114286) is 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid is CC(C)(c1ccc(C2(C(=O)O)CCC2)cc1)S(C)(=O)=O.
What is the InChIKey of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is OVFCCHBQXQPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-14(2,20(3,18)19)11-5-7-12(8-6-11)15(13(16)17)9-4-10-15/h5-8H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylpropan-2-yl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117114286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).