4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

C9H7ClF3NO5S — CID 82706951

IUPAC4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NOCC(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO5S/c10-6-2-1-5(8(15)16)3-7(6)20(17,18)14-19-4-9(11,12)13/h1-3,14H,4H2,(H,15,16)
InChIKeyPFPSFOOOGDAVPR-UHFFFAOYSA-N
MW333.67 g/mol
LogP1.81
Rot. Bonds5

About 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid

4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (PubChem CID 82706951) has the molecular formula C9H7ClF3NO5S and a molecular weight of 333.67 g/mol. Its IUPAC name is 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
PubChem CID82706951
Molecular FormulaC9H7ClF3NO5S
Molecular Weight333.67 g/mol
Exact Mass332.97
IUPAC Name4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)NOCC(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO5S/c10-6-2-1-5(8(15)16)3-7(6)20(17,18)14-19-4-9(11,12)13/h1-3,14H,4H2,(H,15,16)
InChIKeyPFPSFOOOGDAVPR-UHFFFAOYSA-N
XLogP1.81
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.67
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
3,4-dimethyl-5-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712683
4-chloro-3-methylsulfonyl-N-(2,2,2-trifluoroethoxy)benzamide
CID 81342910
3-(2-carboxyethylsulfamoyl)-4-chlorobenzoic acid
CID 2100657
3-bromo-4-chloro-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 106605708
4-chloro-2-methyl-N-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 82715590
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4-chlorobenzoic acid
CID 106168195
4-chloro-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214151
4-chloro-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 19096061
4-chloro-3-[(2-cyclopropyl-2-hydroxyethyl)sulfamoyl]benzoic acid
CID 63296325
4-chloro-3-[(1-ethoxy-1-oxopropan-2-yl)sulfamoyl]benzoic acid
CID 61498814

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The IUPAC name of 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid (CID 82706951) is 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)NOCC(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
The InChIKey is PFPSFOOOGDAVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO5S/c10-6-2-1-5(8(15)16)3-7(6)20(17,18)14-19-4-9(11,12)13/h1-3,14H,4H2,(H,15,16).
What are the key properties of 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid?
4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid has a molecular weight of 333.67 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid is sourced from PubChem (CID 82706951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).