(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate

C14H16ClFO4S — CID 65373933

IUPAC(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
SMILESCC1CCCC(OC(=O)c2cc(F)cc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H16ClFO4S/c1-9-3-2-4-12(5-9)20-14(17)10-6-11(16)8-13(7-10)21(15,18)19/h6-9,12H,2-5H2,1H3
InChIKeyZHKLZVFLIZYOGJ-UHFFFAOYSA-N
MW334.80 g/mol
LogP3.49
Rot. Bonds3

About (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate

(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate (PubChem CID 65373933) has the molecular formula C14H16ClFO4S and a molecular weight of 334.80 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
PubChem CID65373933
Molecular FormulaC14H16ClFO4S
Molecular Weight334.80 g/mol
Exact Mass334.04
IUPAC Name(3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate
SMILESCC1CCCC(OC(=O)c2cc(F)cc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H16ClFO4S/c1-9-3-2-4-12(5-9)20-14(17)10-6-11(16)8-13(7-10)21(15,18)19/h6-9,12H,2-5H2,1H3
InChIKeyZHKLZVFLIZYOGJ-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

cyclopentyl 3-chlorosulfonyl-5-fluorobenzoate
CID 65398298
(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate
CID 65373350
oxan-4-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65375874
dicyclohexyl 5-chlorosulfonylbenzene-1,3-dicarboxylate
CID 170992105
(3-methylcyclohexyl) 5-chlorosulfonylthiophene-3-carboxylate
CID 65374319
cyclobutyl 3-chlorosulfonyl-5-(methoxymethyl)benzoate
CID 65375108
(3-methoxycyclohexyl) 3-chlorosulfonylbenzoate
CID 65374740
(3-methylcyclohexyl) 3-amino-5-methoxybenzoate
CID 81091233
cyclobutyl 2-chloro-5-chlorosulfonyl-3-fluorobenzoate
CID 81454114
(3-methylcyclohexyl) 2,5-difluoro-3-nitrobenzoate
CID 107123610
3-chloro-5-[(3-methylcyclohexyl)carbamoyl]benzenesulfonyl chloride
CID 65372277
4-methylpentan-2-yl 3-chlorosulfonyl-5-fluorobenzoate
CID 65396573

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate?
The IUPAC name of (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate (CID 65373933) is (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate?
The canonical SMILES for (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate is CC1CCCC(OC(=O)c2cc(F)cc(S(=O)(=O)Cl)c2)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate?
The InChIKey is ZHKLZVFLIZYOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFO4S/c1-9-3-2-4-12(5-9)20-14(17)10-6-11(16)8-13(7-10)21(15,18)19/h6-9,12H,2-5H2,1H3.
What are the key properties of (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate?
(3-methylcyclohexyl) 3-chlorosulfonyl-5-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 (3-methylcyclohexyl) 3-chlorosulfonyl-5-fluorobenzoate is sourced from PubChem (CID 65373933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).