5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride

C14H18BrClO3S — CID 64748486

IUPAC5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OC1CCC(C)CC1
InChIInChI=1S/C14H18BrClO3S/c1-9-3-5-12(6-4-9)19-14-10(2)7-11(15)8-13(14)20(16,17)18/h7-9,12H,3-6H2,1-2H3
InChIKeyPCMLZQCWXZKGGY-UHFFFAOYSA-N
MW381.72 g/mol
LogP4.64
Rot. Bonds3

About 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride

5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride (PubChem CID 64748486) has the molecular formula C14H18BrClO3S and a molecular weight of 381.72 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
PubChem CID64748486
Molecular FormulaC14H18BrClO3S
Molecular Weight381.72 g/mol
Exact Mass379.98
IUPAC Name5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OC1CCC(C)CC1
InChIInChI=1S/C14H18BrClO3S/c1-9-3-5-12(6-4-9)19-14-10(2)7-11(15)8-13(14)20(16,17)18/h7-9,12H,3-6H2,1-2H3
InChIKeyPCMLZQCWXZKGGY-UHFFFAOYSA-N
XLogP4.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.72
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
CID 64747891
5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63861766
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
5-bromo-1-(chloromethyl)-3-methyl-2-(4-methylcyclohexyl)oxybenzene
CID 112621258
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
[5-bromo-3-methyl-2-(4-methylcyclohexyl)oxyphenyl]methanol
CID 112621149
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137
5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82911732
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
5-bromo-3-methyl-2-[2-[methyl(propan-2-yl)amino]-2-oxoethoxy]benzenesulfonyl chloride
CID 82911745
5-(bromomethyl)-1,3-dimethyl-2-(4-methylcyclohexyl)oxybenzene
CID 64750283
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride (CID 64748486) is 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride is Cc1cc(Br)cc(S(=O)(=O)Cl)c1OC1CCC(C)CC1.
What is the InChIKey of 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride?
The InChIKey is PCMLZQCWXZKGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClO3S/c1-9-3-5-12(6-4-9)19-14-10(2)7-11(15)8-13(14)20(16,17)18/h7-9,12H,3-6H2,1-2H3.
What are the key properties of 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride?
5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride has a molecular weight of 381.72 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride is sourced from PubChem (CID 64748486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).