1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene

C15H21BrO2S — CID 65006643

IUPAC1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CC2(CBr)CCCCC2)c1
InChIInChI=1S/C15H21BrO2S/c1-13-6-5-7-14(10-13)19(17,18)12-15(11-16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11-12H2,1H3
InChIKeyBMPHZLYPLDNFPJ-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.11
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene

1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene (PubChem CID 65006643) has the molecular formula C15H21BrO2S and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene
PubChem CID65006643
Molecular FormulaC15H21BrO2S
Molecular Weight345.30 g/mol
Exact Mass344.04
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CC2(CBr)CCCCC2)c1
InChIInChI=1S/C15H21BrO2S/c1-13-6-5-7-14(10-13)19(17,18)12-15(11-16)8-3-2-4-9-15/h5-7,10H,2-4,8-9,11-12H2,1H3
InChIKeyBMPHZLYPLDNFPJ-UHFFFAOYSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]methylsulfonyl]-3-methylbenzene?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene (CID 65006643) is 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene is Cc1cccc(S(=O)(=O)CC2(CBr)CCCCC2)c1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene?
The InChIKey is BMPHZLYPLDNFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2S/c1-13-6-5-7-14(10-13)19(17,18)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]methylsulfonyl]-3-methylbenzene?
1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene has a molecular weight of 345.30 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methylsulfonyl]-3-methylbenzene is sourced from PubChem (CID 65006643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).