cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate

C15H19ClO4S — CID 65395992

IUPACcyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C15H19ClO4S/c1-10-8-13(21(16,18)19)9-14(11(10)2)15(17)20-12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
InChIKeyPZELUKPQMQJDBT-UHFFFAOYSA-N
MW330.83 g/mol
LogP3.72
Rot. Bonds3

About cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate

cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate (PubChem CID 65395992) has the molecular formula C15H19ClO4S and a molecular weight of 330.83 g/mol. Its IUPAC name is cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate.

Molecular Properties

Compound Namecyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
PubChem CID65395992
Molecular FormulaC15H19ClO4S
Molecular Weight330.83 g/mol
Exact Mass330.07
IUPAC Namecyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
SMILESCc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCCCC2)c1C
InChIInChI=1S/C15H19ClO4S/c1-10-8-13(21(16,18)19)9-14(11(10)2)15(17)20-12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3
InChIKeyPZELUKPQMQJDBT-UHFFFAOYSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
CID 65373170
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
methyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 43436740
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65398293
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
5-chlorosulfonyl-2,3-dimethylbenzoyl chloride
CID 116739998
3-(cyclobutylmethylcarbamoyl)-4,5-dimethylbenzenesulfonyl chloride
CID 65370161
cyclohexyl 4-chlorosulfonyl-1-methylpyrrole-2-carboxylate
CID 65397331
oxolan-3-yl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 81479311
3-carbamoyl-4,5-dimethylbenzenesulfonyl chloride
CID 65367984
cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The IUPAC name of cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate (CID 65395992) is cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate.
What is the SMILES notation for cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The canonical SMILES for cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate is Cc1cc(S(=O)(=O)Cl)cc(C(=O)OC2CCCCC2)c1C.
What is the InChIKey of cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
The InChIKey is PZELUKPQMQJDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4S/c1-10-8-13(21(16,18)19)9-14(11(10)2)15(17)20-12-6-4-3-5-7-12/h8-9,12H,3-7H2,1-2H3.
What are the key properties of cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate?
cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate has a molecular weight of 330.83 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate is sourced from PubChem (CID 65395992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).