3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride

C13H8ClF4NO4S2 — CID 15057617

IUPAC3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4NO4S2/c14-24(20,21)9-2-1-3-10(7-9)25(22,23)19-12-5-4-8(15)6-11(12)13(16,17)18/h1-7,19H
InChIKeyYVRDNPADKYPOJQ-UHFFFAOYSA-N
MW417.79 g/mol
LogP3.57
Rot. Bonds4

About 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride

3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride (PubChem CID 15057617) has the molecular formula C13H8ClF4NO4S2 and a molecular weight of 417.79 g/mol. Its IUPAC name is 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride
PubChem CID15057617
Molecular FormulaC13H8ClF4NO4S2
Molecular Weight417.79 g/mol
Exact Mass416.95
IUPAC Name3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)c1
InChIInChI=1S/C13H8ClF4NO4S2/c14-24(20,21)9-2-1-3-10(7-9)25(22,23)19-12-5-4-8(15)6-11(12)13(16,17)18/h1-7,19H
InChIKeyYVRDNPADKYPOJQ-UHFFFAOYSA-N
XLogP3.57
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.79
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[4-fluoro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3773683
3,5-dichloro-N-[4-chloro-2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 5005138
3-N-(4-fluoro-2-methylphenyl)-1-N-methylbenzene-1,3-disulfonamide
CID 49186982
N-[2-amino-4-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16771222
N-(2,5-difluorophenyl)-3-fluorobenzenesulfonamide
CID 8500597
3-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 8500608
N-[2-(benzenesulfonamido)-4-fluorophenyl]benzenesulfonamide
CID 70139608
N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-methylbenzenesulfonamide
CID 3811845
3-chloro-4-fluoro-N-[2-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3809875
N-(3-chloro-2-methoxyphenyl)-4-fluoro-2-(trifluoromethyl)benzenesulfonamide
CID 86887971
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-fluorobenzenesulfonamide
CID 18283976

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride?
The IUPAC name of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride (CID 15057617) is 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride?
The canonical SMILES for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride is O=S(=O)(Cl)c1cccc(S(=O)(=O)Nc2ccc(F)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride?
The InChIKey is YVRDNPADKYPOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4NO4S2/c14-24(20,21)9-2-1-3-10(7-9)25(22,23)19-12-5-4-8(15)6-11(12)13(16,17)18/h1-7,19H.
What are the key properties of 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride?
3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride has a molecular weight of 417.79 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-2-(trifluoromethyl)phenyl]sulfamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 15057617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).