4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid

C8H13ClO4S — CID 146591090

IUPAC4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C8H13ClO4S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5H2,(H,10,11)
InChIKeyJKOWOARTCCUEQM-UHFFFAOYSA-N
MW240.71 g/mol
LogP1.45
Rot. Bonds3

About 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid

4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 146591090) has the molecular formula C8H13ClO4S and a molecular weight of 240.71 g/mol. Its IUPAC name is 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid
PubChem CID146591090
Molecular FormulaC8H13ClO4S
Molecular Weight240.71 g/mol
Exact Mass240.02
IUPAC Name4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CS(=O)(=O)Cl)CC1
InChIInChI=1S/C8H13ClO4S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5H2,(H,10,11)
InChIKeyJKOWOARTCCUEQM-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.71
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylate
CID 137393791
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
cyclopentylmethanesulfonyl chloride
CID 2735404
4-(cyclopropylmethyl)cyclohexane-1-carboxylic acid
CID 126845693
3-(cyclopropylmethylsulfonylamino)cyclopentane-1-carboxylic acid
CID 66032155
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
(4-carboxycyclohexyl)azanium
CID 4518459
4-(methylsulfanylmethyl)cyclohexane-1-carboxylic acid
CID 21085950
4-[(dimethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 79526211
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893

Frequently Asked Questions

What is the IUPAC name of 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid (CID 146591090) is 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CS(=O)(=O)Cl)CC1.
What is the InChIKey of 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is JKOWOARTCCUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4S/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5H2,(H,10,11).
What are the key properties of 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid?
4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 240.71 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chlorosulfonylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146591090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).