cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

C14H16ClFO4S — CID 65398293

IUPACcyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCc1c(C(=O)OC2CCCCC2)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H16ClFO4S/c1-9-12(7-10(16)8-13(9)21(15,18)19)14(17)20-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3
InChIKeyNBOCQZVOEAKHNU-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.55
Rot. Bonds3

About cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate

cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (PubChem CID 65398293) has the molecular formula C14H16ClFO4S and a molecular weight of 334.80 g/mol. Its IUPAC name is cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namecyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
PubChem CID65398293
Molecular FormulaC14H16ClFO4S
Molecular Weight334.80 g/mol
Exact Mass334.04
IUPAC Namecyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
SMILESCc1c(C(=O)OC2CCCCC2)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C14H16ClFO4S/c1-9-12(7-10(16)8-13(9)21(15,18)19)14(17)20-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3
InChIKeyNBOCQZVOEAKHNU-UHFFFAOYSA-N
XLogP3.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65395992
cyclopentyl 5-chlorosulfonyl-2,4-difluorobenzoate
CID 65396950
cyclopentyl 5-chlorosulfonyl-2,3-dimethylbenzoate
CID 65396566
oxolan-2-ylmethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65375844
3-(cyclobutylcarbamoyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65397012
cyclopentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65398488
3-(azepane-1-carbonyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65367533
cyclobutyl 4-chloro-5-chlorosulfonyl-2-fluorobenzoate
CID 65373948
cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
2-propoxyethyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65374927
cyclopentyl 3-amino-2,5-difluorobenzoate
CID 103897832
4-methylpentyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate
CID 65373345

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The IUPAC name of cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate (CID 65398293) is cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate.
What is the SMILES notation for cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The canonical SMILES for cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is Cc1c(C(=O)OC2CCCCC2)cc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
The InChIKey is NBOCQZVOEAKHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4S/c1-9-12(7-10(16)8-13(9)21(15,18)19)14(17)20-11-5-3-2-4-6-11/h7-8,11H,2-6H2,1H3.
What are the key properties of cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate?
cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate has a molecular weight of 334.80 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-chlorosulfonyl-5-fluoro-2-methylbenzoate is sourced from PubChem (CID 65398293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).