1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene

C15H21BrO3S — CID 65002554

IUPAC1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(OCC2(CBr)CCCCC2)c1
InChIInChI=1S/C15H21BrO3S/c1-20(17,18)14-7-5-6-13(10-14)19-12-15(11-16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11-12H2,1H3
InChIKeyGFIPVDDNNWNAHX-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.81
Rot. Bonds5

About 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene

1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene (PubChem CID 65002554) has the molecular formula C15H21BrO3S and a molecular weight of 361.30 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene
PubChem CID65002554
Molecular FormulaC15H21BrO3S
Molecular Weight361.30 g/mol
Exact Mass360.04
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene
SMILESCS(=O)(=O)c1cccc(OCC2(CBr)CCCCC2)c1
InChIInChI=1S/C15H21BrO3S/c1-20(17,18)14-7-5-6-13(10-14)19-12-15(11-16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11-12H2,1H3
InChIKeyGFIPVDDNNWNAHX-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene (CID 65002554) is 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene is CS(=O)(=O)c1cccc(OCC2(CBr)CCCCC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene?
The InChIKey is GFIPVDDNNWNAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3S/c1-20(17,18)14-7-5-6-13(10-14)19-12-15(11-16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11-12H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene?
1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene has a molecular weight of 361.30 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methoxy]-3-methylsulfonylbenzene is sourced from PubChem (CID 65002554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).