1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene

C10H10BrF3O2S — CID 64758113

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CC(Br)C(F)(F)F)c1
InChIInChI=1S/C10H10BrF3O2S/c1-7-3-2-4-8(5-7)17(15,16)6-9(11)10(12,13)14/h2-5,9H,6H2,1H3
InChIKeyVSENSZYMUHMCPZ-UHFFFAOYSA-N
MW331.15 g/mol
LogP3.09
Rot. Bonds3

About 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene

1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene (PubChem CID 64758113) has the molecular formula C10H10BrF3O2S and a molecular weight of 331.15 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
PubChem CID64758113
Molecular FormulaC10H10BrF3O2S
Molecular Weight331.15 g/mol
Exact Mass329.95
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene
SMILESCc1cccc(S(=O)(=O)CC(Br)C(F)(F)F)c1
InChIInChI=1S/C10H10BrF3O2S/c1-7-3-2-4-8(5-7)17(15,16)6-9(11)10(12,13)14/h2-5,9H,6H2,1H3
InChIKeyVSENSZYMUHMCPZ-UHFFFAOYSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 53.09
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

4-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-1,2-dimethylbenzene
CID 64757116
1-(2,2-dimethoxyethylsulfonyl)-3-methylbenzene
CID 66222400
1-(4-methylphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585286
1-(methylamino)-3-(3-methylphenyl)sulfonylpropan-2-ol
CID 79022604
1-cyclopropyl-2-(3-methylphenyl)sulfonylethanol
CID 106585298
N-[(3-methylphenyl)sulfonylmethyl]propan-2-amine
CID 117036397
1-(2-methylphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585310
3-(3-methylphenyl)sulfonyl-2-phenylpropan-1-amine
CID 64698276
methylidene-(3-methylphenyl)-oxo-(trifluoromethyl)-λ6-sulfane
CID 123408730
1-methyl-3-prop-2-ynylsulfonylbenzene
CID 82368810
1-(2-azidoethylsulfonyl)-3-methylbenzene
CID 55138777
1-(2-methoxyphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585319

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene (CID 64758113) is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene is Cc1cccc(S(=O)(=O)CC(Br)C(F)(F)F)c1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene?
The InChIKey is VSENSZYMUHMCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2S/c1-7-3-2-4-8(5-7)17(15,16)6-9(11)10(12,13)14/h2-5,9H,6H2,1H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene?
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene has a molecular weight of 331.15 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-3-methylbenzene is sourced from PubChem (CID 64758113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).