4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid

C11H11ClF3NO4S — CID 83046870

IUPAC4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c12-7-2-3-8(10(17)18)9(6-7)16-21(19,20)5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyRWOUWLLHLABCJJ-UHFFFAOYSA-N
MW345.73 g/mol
LogP3.12
Rot. Bonds6

About 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid

4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid (PubChem CID 83046870) has the molecular formula C11H11ClF3NO4S and a molecular weight of 345.73 g/mol. Its IUPAC name is 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
PubChem CID83046870
Molecular FormulaC11H11ClF3NO4S
Molecular Weight345.73 g/mol
Exact Mass345.00
IUPAC Name4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1NS(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H11ClF3NO4S/c12-7-2-3-8(10(17)18)9(6-7)16-21(19,20)5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18)
InChIKeyRWOUWLLHLABCJJ-UHFFFAOYSA-N
XLogP3.12
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.73
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83047507
4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 107264942
2-(tert-butylsulfonylamino)-4-chlorobenzoic acid
CID 63688405
5-chloro-2-(4,4,4-trifluorobutylamino)benzoic acid
CID 115520074
4-chloro-2-(methylsulfamoylamino)benzoic acid
CID 114805243
4-chloro-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 61457059
N-(2-bromo-5-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 112750103
N-(2-chloro-4-iodophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 107606863
N-(4-chloro-2-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 115968063
N-(5-bromo-2-hydroxyphenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 83059561
N-(2-chloro-3-pyridinyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103943751
N-(2-chloro-4-cyanophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103580529

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The IUPAC name of 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid (CID 83046870) is 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid.
What is the SMILES notation for 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The canonical SMILES for 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid is O=C(O)c1ccc(Cl)cc1NS(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
The InChIKey is RWOUWLLHLABCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4S/c12-7-2-3-8(10(17)18)9(6-7)16-21(19,20)5-1-4-11(13,14)15/h2-3,6,16H,1,4-5H2,(H,17,18).
What are the key properties of 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid?
4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid has a molecular weight of 345.73 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4,4-trifluorobutylsulfonylamino)benzoic acid is sourced from PubChem (CID 83046870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).