1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid

C15H20O4S — CID 43519387

IUPAC1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CCCCCC2)cc1
InChIInChI=1S/C15H20O4S/c1-12-6-8-13(9-7-12)20(18,19)15(14(16)17)10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3,(H,16,17)
InChIKeyVGEQRBBBFFYWMS-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.95
Rot. Bonds3

About 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid

1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid (PubChem CID 43519387) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
PubChem CID43519387
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)C2(C(=O)O)CCCCCC2)cc1
InChIInChI=1S/C15H20O4S/c1-12-6-8-13(9-7-12)20(18,19)15(14(16)17)10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3,(H,16,17)
InChIKeyVGEQRBBBFFYWMS-UHFFFAOYSA-N
XLogP2.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
CID 43519383
1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 7131932
1-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 43519379
1-pyridin-4-ylsulfonylcyclobutane-1-carboxylic acid
CID 116855391
1-[1-(4-methylphenyl)sulfonylcyclopentanecarbonyl]piperidine-4-carboxylic acid
CID 119349604
1-(4-methylphenyl)sulfonylcyclohexane-1-carbonitrile
CID 43419784
1-[methyl-(4-methylphenyl)sulfonylamino]cyclopentane-1-carboxylic acid
CID 22179814
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylcyclobutane-1-carboxamide
CID 95140166
(1R)-1-[(2S)-2-(4-methylphenyl)sulfonyl-1-oxaspiro[2.5]octan-2-yl]propan-1-ol
CID 11652739
1-[1-(benzenesulfonyl)cyclobutyl]ethanone
CID 115042670
[1-(4-methylphenyl)sulfonylcyclopentyl]-(1,4,5-oxadiazepan-4-yl)methanone
CID 155952865
1-(4-methylphenyl)sulfonyl-N-(6-methyl-2-pyridinyl)cyclobutane-1-carboxamide
CID 51096728

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid (CID 43519387) is 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid is Cc1ccc(S(=O)(=O)C2(C(=O)O)CCCCCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid?
The InChIKey is VGEQRBBBFFYWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-12-6-8-13(9-7-12)20(18,19)15(14(16)17)10-4-2-3-5-11-15/h6-9H,2-5,10-11H2,1H3,(H,16,17).
What are the key properties of 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid?
1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 43519387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).