(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate

C14H16BrClO4S — CID 65373350

IUPAC(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate
SMILESCC1CCCC(OC(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H16BrClO4S/c1-9-3-2-4-12(5-9)20-14(17)10-6-11(15)8-13(7-10)21(16,18)19/h6-9,12H,2-5H2,1H3
InChIKeyOKXXCKURNQJAQZ-UHFFFAOYSA-N
MW395.70 g/mol
LogP4.11
Rot. Bonds3

About (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate

(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate (PubChem CID 65373350) has the molecular formula C14H16BrClO4S and a molecular weight of 395.70 g/mol. Its IUPAC name is (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate
PubChem CID65373350
Molecular FormulaC14H16BrClO4S
Molecular Weight395.70 g/mol
Exact Mass393.96
IUPAC Name(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate
SMILESCC1CCCC(OC(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)C1
InChIInChI=1S/C14H16BrClO4S/c1-9-3-2-4-12(5-9)20-14(17)10-6-11(15)8-13(7-10)21(16,18)19/h6-9,12H,2-5H2,1H3
InChIKeyOKXXCKURNQJAQZ-UHFFFAOYSA-N
XLogP4.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate?
The IUPAC name of (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate (CID 65373350) is (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate.
What is the SMILES notation for (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate?
The canonical SMILES for (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate is CC1CCCC(OC(=O)c2cc(Br)cc(S(=O)(=O)Cl)c2)C1.
What is the InChIKey of (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate?
The InChIKey is OKXXCKURNQJAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClO4S/c1-9-3-2-4-12(5-9)20-14(17)10-6-11(15)8-13(7-10)21(16,18)19/h6-9,12H,2-5H2,1H3.
What are the key properties of (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate?
(3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate has a molecular weight of 395.70 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 3-bromo-5-chlorosulfonylbenzoate is sourced from PubChem (CID 65373350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).