4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride

C10H7BrClF4NO3S — CID 65398773

IUPAC4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCCC(F)(F)F)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C10H7BrClF4NO3S/c11-6-4-7(13)8(21(12,19)20)3-5(6)9(18)17-2-1-10(14,15)16/h3-4H,1-2H2,(H,17,18)
InChIKeyRCYXFXBYXFMDQQ-UHFFFAOYSA-N
MW412.59 g/mol
LogP3.20
Rot. Bonds4

About 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride

4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65398773) has the molecular formula C10H7BrClF4NO3S and a molecular weight of 412.59 g/mol. Its IUPAC name is 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65398773
Molecular FormulaC10H7BrClF4NO3S
Molecular Weight412.59 g/mol
Exact Mass410.90
IUPAC Name4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCCC(F)(F)F)c1cc(S(=O)(=O)Cl)c(F)cc1Br
InChIInChI=1S/C10H7BrClF4NO3S/c11-6-4-7(13)8(21(12,19)20)3-5(6)9(18)17-2-1-10(14,15)16/h3-4H,1-2H2,(H,17,18)
InChIKeyRCYXFXBYXFMDQQ-UHFFFAOYSA-N
XLogP3.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.59
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368260
2-bromo-4-fluoro-5-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370283
4-bromo-2-fluoro-5-(2-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 102701096
4-bromo-5-carbamoyl-2-fluorobenzenesulfonyl chloride
CID 65368132
5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398199
4-fluoro-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65397043
5-amino-2-bromo-4-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 115514877
4-bromo-2-fluoro-5-(2-methylpentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 65371585
2-bromo-4-chloro-N-(5,5,5-trifluoropentyl)benzamide
CID 103839346
2,5-difluoro-3-sulfamoyl-N-(3,3,3-trifluoropropyl)benzamide
CID 65388478
2-bromo-4-fluoro-N-(4,4,4-trifluorobutyl)benzamide
CID 79039788
4-chloro-5-(2,2-dimethylpropylcarbamoyl)-2-fluorobenzenesulfonyl chloride
CID 65370403

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride (CID 65398773) is 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride is O=C(NCCC(F)(F)F)c1cc(S(=O)(=O)Cl)c(F)cc1Br.
What is the InChIKey of 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is RCYXFXBYXFMDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF4NO3S/c11-6-4-7(13)8(21(12,19)20)3-5(6)9(18)17-2-1-10(14,15)16/h3-4H,1-2H2,(H,17,18).
What are the key properties of 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 412.59 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65398773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).