4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid

C16H12F5NO4S — CID 140967698

IUPAC4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)C(F)(F)F)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C16H12F5NO4S/c1-8-2-4-9(5-3-8)10-6-12(15(17,18)16(19,20)21)11(14(23)24)7-13(10)27(22,25)26/h2-7H,1H3,(H,23,24)(H2,22,25,26)
InChIKeyYEFUZAZZEIVDDD-UHFFFAOYSA-N
MW409.33 g/mol
LogP3.66
Rot. Bonds4

About 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid

4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid (PubChem CID 140967698) has the molecular formula C16H12F5NO4S and a molecular weight of 409.33 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid
PubChem CID140967698
Molecular FormulaC16H12F5NO4S
Molecular Weight409.33 g/mol
Exact Mass409.04
IUPAC Name4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)C(F)(F)F)c(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C16H12F5NO4S/c1-8-2-4-9(5-3-8)10-6-12(15(17,18)16(19,20)21)11(14(23)24)7-13(10)27(22,25)26/h2-7H,1H3,(H,23,24)(H2,22,25,26)
InChIKeyYEFUZAZZEIVDDD-UHFFFAOYSA-N
XLogP3.66
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylphenyl)-2-propan-2-yl-5-sulfamoylbenzoic acid
CID 140967689
4-fluoro-5-sulfamoyl-2-(trifluoromethyl)benzoic acid
CID 22101420
4-fluoro-5-methylsulfonyl-2-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 22101359
2,4-bis(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21487307
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213
3-(4-methylphenyl)-4-methylsulfonylbenzoic acid
CID 175686540
2-acetamido-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154136746
2-bromo-N-(diaminomethylidene)-4-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 18976358
2-[difluoro(phosphanyl)methyl]-5-methylbenzoic acid
CID 167056219
4-methyl-5-sulfamoylbenzene-1,3-dicarboxylic acid
CID 174775873
3-(4-methylphenyl)thiophene-2,5-dicarboxylic acid
CID 163904619
4-(2,4-dimethylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333245

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid (CID 140967698) is 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid is Cc1ccc(-c2cc(C(F)(F)C(F)(F)F)c(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid?
The InChIKey is YEFUZAZZEIVDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5NO4S/c1-8-2-4-9(5-3-8)10-6-12(15(17,18)16(19,20)21)11(14(23)24)7-13(10)27(22,25)26/h2-7H,1H3,(H,23,24)(H2,22,25,26).
What are the key properties of 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid?
4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid has a molecular weight of 409.33 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2-(1,1,2,2,2-pentafluoroethyl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 140967698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).