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

C9H7BrClF3O2S — CID 64757505

IUPAC1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene
SMILESO=S(=O)(CC(Br)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C9H7BrClF3O2S/c10-8(9(12,13)14)5-17(15,16)7-4-2-1-3-6(7)11/h1-4,8H,5H2
InChIKeyVVBAQMPJCIKLKY-UHFFFAOYSA-N
MW351.57 g/mol
LogP3.44
Rot. Bonds3

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

1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene (PubChem CID 64757505) has the molecular formula C9H7BrClF3O2S and a molecular weight of 351.57 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene
PubChem CID64757505
Molecular FormulaC9H7BrClF3O2S
Molecular Weight351.57 g/mol
Exact Mass349.90
IUPAC Name1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene
SMILESO=S(=O)(CC(Br)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C9H7BrClF3O2S/c10-8(9(12,13)14)5-17(15,16)7-4-2-1-3-6(7)11/h1-4,8H,5H2
InChIKeyVVBAQMPJCIKLKY-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.57
LogP ≤ 53.44
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

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CID 79560006
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CID 64758113
2-(2-chlorophenyl)sulfonyl-1-cyclohexylethanamine
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CID 139004687
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CID 19697051

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene (CID 64757505) is 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene is O=S(=O)(CC(Br)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene?
The InChIKey is VVBAQMPJCIKLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF3O2S/c10-8(9(12,13)14)5-17(15,16)7-4-2-1-3-6(7)11/h1-4,8H,5H2.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene?
1-(2-bromo-3,3,3-trifluoropropyl)sulfonyl-2-chlorobenzene has a molecular weight of 351.57 g/mol, XLogP of 3.44, 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-2-chlorobenzene is sourced from PubChem (CID 64757505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).