1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene

C17H19BrO2S — CID 61098206

IUPAC1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCC(C)c1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19BrO2S/c1-12(2)13-7-9-14(10-8-13)17(18)15-5-4-6-16(11-15)21(3,19)20/h4-12,17H,1-3H3
InChIKeyJNWNJLVYKOTFNR-UHFFFAOYSA-N
MW367.31 g/mol
LogP4.70
Rot. Bonds4

About 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene

1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene (PubChem CID 61098206) has the molecular formula C17H19BrO2S and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
PubChem CID61098206
Molecular FormulaC17H19BrO2S
Molecular Weight367.31 g/mol
Exact Mass366.03
IUPAC Name1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene
SMILESCC(C)c1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19BrO2S/c1-12(2)13-7-9-14(10-8-13)17(18)15-5-4-6-16(11-15)21(3,19)20/h4-12,17H,1-3H3
InChIKeyJNWNJLVYKOTFNR-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 54.70
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

1-[bromo-(4-methylphenyl)methyl]-3-methylsulfonylbenzene
CID 61086513
4-[bromo-(3-methylsulfonylphenyl)methyl]-1,2-dimethylbenzene
CID 61085086
4-[bromo-(3-methylsulfonylphenyl)methyl]-1-methoxy-2-methylbenzene
CID 61097388
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454
1-bromo-4-[bromo-(3-methylsulfonylphenyl)methyl]-2-chloro-5-fluorobenzene
CID 105399923
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
(4-chlorophenyl)-(3-methylsulfonylphenyl)methanol
CID 61101064
1-[bromo-(4-methylsulfonylphenyl)methyl]-4-phenylbenzene
CID 22767119
1-methylsulfonyl-3-pent-4-en-2-ylbenzene
CID 83926488
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene?
The IUPAC name of 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene (CID 61098206) is 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene.
What is the SMILES notation for 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene?
The canonical SMILES for 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene is CC(C)c1ccc(C(Br)c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene?
The InChIKey is JNWNJLVYKOTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO2S/c1-12(2)13-7-9-14(10-8-13)17(18)15-5-4-6-16(11-15)21(3,19)20/h4-12,17H,1-3H3.
What are the key properties of 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene?
1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene has a molecular weight of 367.31 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-propan-2-ylphenyl)methyl]-3-methylsulfonylbenzene is sourced from PubChem (CID 61098206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).