5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride

C11H10ClF4NO3S — CID 65398199

IUPAC5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NCCC(F)(F)F)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H10ClF4NO3S/c1-6-8(10(18)17-3-2-11(14,15)16)4-7(13)5-9(6)21(12,19)20/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyDNLVBRGBTMHIIY-UHFFFAOYSA-N
MW347.72 g/mol
LogP2.74
Rot. Bonds4

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

5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65398199) has the molecular formula C11H10ClF4NO3S and a molecular weight of 347.72 g/mol. Its IUPAC name is 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
PubChem CID65398199
Molecular FormulaC11H10ClF4NO3S
Molecular Weight347.72 g/mol
Exact Mass347.00
IUPAC Name5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
SMILESCc1c(C(=O)NCCC(F)(F)F)cc(F)cc1S(=O)(=O)Cl
InChIInChI=1S/C11H10ClF4NO3S/c1-6-8(10(18)17-3-2-11(14,15)16)4-7(13)5-9(6)21(12,19)20/h4-5H,2-3H2,1H3,(H,17,18)
InChIKeyDNLVBRGBTMHIIY-UHFFFAOYSA-N
XLogP2.74
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-difluoro-3-sulfamoyl-N-(3,3,3-trifluoropropyl)benzamide
CID 65388478
4-bromo-2-fluoro-5-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65398773
5-fluoro-2-methyl-3-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 65373702
3-(cyclobutylcarbamoyl)-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65397012
3-methyl-4-(3,3,3-trifluoropropylcarbamoyl)thiophene-2-sulfonyl chloride
CID 79807759
4-fluoro-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride
CID 65397043
N-(2,2-dimethylbutyl)-5-fluoro-2-methyl-3-sulfamoylbenzamide
CID 103465735
3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride
CID 65371849
2-bromo-3-(2,2-dimethylpropylcarbamoyl)-5-fluorobenzenesulfonyl chloride
CID 65370787
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
5-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
2-bromo-5-fluoro-3-(4-methylpentylcarbamoyl)benzenesulfonyl chloride
CID 65397999

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride (CID 65398199) is 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride is Cc1c(C(=O)NCCC(F)(F)F)cc(F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is DNLVBRGBTMHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF4NO3S/c1-6-8(10(18)17-3-2-11(14,15)16)4-7(13)5-9(6)21(12,19)20/h4-5H,2-3H2,1H3,(H,17,18).
What are the key properties of 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride?
5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 347.72 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-3-(3,3,3-trifluoropropylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65398199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).