4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene

C17H27BrO2S — CID 65004956

IUPAC4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene
SMILESCCCC(CBr)(CCC)CS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27BrO2S/c1-5-9-17(12-18,10-6-2)13-21(19,20)16-8-7-14(3)15(4)11-16/h7-8,11H,5-6,9-10,12-13H2,1-4H3
InChIKeyKXABTPPZXBIMNL-UHFFFAOYSA-N
MW375.37 g/mol
LogP5.06
Rot. Bonds8

About 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene

4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene (PubChem CID 65004956) has the molecular formula C17H27BrO2S and a molecular weight of 375.37 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene
PubChem CID65004956
Molecular FormulaC17H27BrO2S
Molecular Weight375.37 g/mol
Exact Mass374.09
IUPAC Name4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene
SMILESCCCC(CBr)(CCC)CS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C17H27BrO2S/c1-5-9-17(12-18,10-6-2)13-21(19,20)16-8-7-14(3)15(4)11-16/h7-8,11H,5-6,9-10,12-13H2,1-4H3
InChIKeyKXABTPPZXBIMNL-UHFFFAOYSA-N
XLogP5.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethylphenyl)sulfonyl-2,2-dimethylpropan-1-amine
CID 116853145
5-[2-(bromomethyl)-2-ethylbutyl]sulfonyl-2,3-dihydro-1H-indene
CID 64998596
4-[2-(bromomethyl)-3,3-dimethylbutyl]sulfonyl-1,2-dimethylbenzene
CID 65016650
4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene
CID 64757116
N-(1-bromo-2-methylpropan-2-yl)-3,4-dimethylbenzenesulfonamide
CID 114298501
3-(3,4-dimethylphenyl)sulfonyl-2-methylpropan-1-amine
CID 64697371
3,4-dimethyl-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 8893165
1,2-dimethyl-4-methylsulfonylbenzene;ethane
CID 142336805
(3,4-dimethylphenyl)-ethyl-imino-oxo-λ6-sulfane
CID 125425039
2-(3,4-dimethylphenyl)sulfonyl-N-methylethanamine
CID 64640024
2-(3,4-dimethylphenyl)sulfonyl-N-propylacetamide
CID 47218356
1-(3,4-dimethylphenyl)sulfonyl-N-methylpropan-2-amine
CID 64640027

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene?
The IUPAC name of 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene (CID 65004956) is 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene is CCCC(CBr)(CCC)CS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene?
The InChIKey is KXABTPPZXBIMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO2S/c1-5-9-17(12-18,10-6-2)13-21(19,20)16-8-7-14(3)15(4)11-16/h7-8,11H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene?
4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene has a molecular weight of 375.37 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-2-propylpentyl]sulfonyl-1,2-dimethylbenzene is sourced from PubChem (CID 65004956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).