methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate

C15H19BrO4S — CID 59114335

IUPACmethyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(CBr)cc2)CCCCC1
InChIInChI=1S/C15H19BrO4S/c1-20-14(17)15(9-3-2-4-10-15)21(18,19)13-7-5-12(11-16)6-8-13/h5-8H,2-4,9-11H2,1H3
InChIKeyWCUPUWVDYPAGLC-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.23
Rot. Bonds4

About methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate

methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate (PubChem CID 59114335) has the molecular formula C15H19BrO4S and a molecular weight of 375.28 g/mol. Its IUPAC name is methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate
PubChem CID59114335
Molecular FormulaC15H19BrO4S
Molecular Weight375.28 g/mol
Exact Mass374.02
IUPAC Namemethyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(S(=O)(=O)c2ccc(CBr)cc2)CCCCC1
InChIInChI=1S/C15H19BrO4S/c1-20-14(17)15(9-3-2-4-10-15)21(18,19)13-7-5-12(11-16)6-8-13/h5-8H,2-4,9-11H2,1H3
InChIKeyWCUPUWVDYPAGLC-UHFFFAOYSA-N
XLogP3.23
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-chlorophenyl)sulfonylcyclopentane-1-carboxylate
CID 52542659
methyl 1-(benzenesulfonyl)cyclonon-3-ene-1-carboxylate
CID 71404997
methyl 4-(4-methylphenyl)sulfonyloxane-4-carboxylate
CID 3239604
methyl 1-(3,4-dimethylphenyl)sulfonylcyclopropane-1-carboxylate
CID 56689977
4-(bromomethyl)-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65481634
1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
CID 43519387
4-(bromomethyl)-N-[(1-methylcyclopentyl)methyl]benzenesulfonamide
CID 65481827
4-(bromomethyl)-N-[1-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 65481622
1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 7131932
methyl 1-[4-(bromomethyl)phenyl]cyclopent-3-ene-1-carboxylate
CID 19090689
1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
CID 43519383
1-(benzenesulfonyl)-N-(4-ethoxyphenyl)cyclopentane-1-carboxamide
CID 17390768

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate (CID 59114335) is methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate is COC(=O)C1(S(=O)(=O)c2ccc(CBr)cc2)CCCCC1.
What is the InChIKey of methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is WCUPUWVDYPAGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO4S/c1-20-14(17)15(9-3-2-4-10-15)21(18,19)13-7-5-12(11-16)6-8-13/h5-8H,2-4,9-11H2,1H3.
What are the key properties of methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate?
methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 375.28 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(bromomethyl)phenyl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 59114335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).