(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate

C14H16ClFO4S — CID 65397537

IUPAC(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate
SMILESCC1CCC(OC(=O)c2ccc(F)c(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C14H16ClFO4S/c1-9-2-5-11(6-3-9)20-14(17)10-4-7-12(16)13(8-10)21(15,18)19/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyNBVJSPJLWYJXKM-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.49
Rot. Bonds3

About (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate

(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate (PubChem CID 65397537) has the molecular formula C14H16ClFO4S and a molecular weight of 334.80 g/mol. Its IUPAC name is (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate
PubChem CID65397537
Molecular FormulaC14H16ClFO4S
Molecular Weight334.80 g/mol
Exact Mass334.04
IUPAC Name(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate
SMILESCC1CCC(OC(=O)c2ccc(F)c(S(=O)(=O)Cl)c2)CC1
InChIInChI=1S/C14H16ClFO4S/c1-9-2-5-11(6-3-9)20-14(17)10-4-7-12(16)13(8-10)21(15,18)19/h4,7-9,11H,2-3,5-6H2,1H3
InChIKeyNBVJSPJLWYJXKM-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclobutyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65373953
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
chlorosulfonyl 3-chlorosulfonyl-4-fluorobenzoate
CID 90980810
(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
cyclohexyl 3-(dimethylsulfamoyl)-4-fluorobenzoate
CID 52651787
cyclopentyl 3-chlorosulfonyl-4-ethylbenzoate
CID 65397532
cyclobutyl 3-chlorosulfonyl-4-(dimethylamino)benzoate
CID 65375300
butyl 3-chlorosulfonyl-4-fluorobenzoate
CID 65395773
cyclohexyl 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 55335058
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
cyclobutyl 3,4-difluorobenzoate
CID 174934695
butan-2-yl 3-chlorosulfonyl-4-fluorobenzoate
CID 65397892

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate?
The IUPAC name of (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate (CID 65397537) is (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate is CC1CCC(OC(=O)c2ccc(F)c(S(=O)(=O)Cl)c2)CC1.
What is the InChIKey of (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate?
The InChIKey is NBVJSPJLWYJXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4S/c1-9-2-5-11(6-3-9)20-14(17)10-4-7-12(16)13(8-10)21(15,18)19/h4,7-9,11H,2-3,5-6H2,1H3.
What are the key properties of (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate?
(4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate has a molecular weight of 334.80 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 3-chlorosulfonyl-4-fluorobenzoate is sourced from PubChem (CID 65397537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).