4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid

C17H12F7NO5S — CID 138697752

IUPAC4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C17H12F7NO5S/c18-12-7-11(15(28,16(19,20)21)17(22,23)24)5-6-13(12)25-31(29,30)8-9-1-3-10(4-2-9)14(26)27/h1-7,25,28H,8H2,(H,26,27)
InChIKeyNAEHTMMOAOVJEH-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.78
Rot. Bonds6

About 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid

4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid (PubChem CID 138697752) has the molecular formula C17H12F7NO5S and a molecular weight of 475.34 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid
PubChem CID138697752
Molecular FormulaC17H12F7NO5S
Molecular Weight475.34 g/mol
Exact Mass475.03
IUPAC Name4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CS(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIInChI=1S/C17H12F7NO5S/c18-12-7-11(15(28,16(19,20)21)17(22,23)24)5-6-13(12)25-31(29,30)8-9-1-3-10(4-2-9)14(26)27/h1-7,25,28H,8H2,(H,26,27)
InChIKeyNAEHTMMOAOVJEH-UHFFFAOYSA-N
XLogP3.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[(2,4-difluorophenyl)sulfamoylmethyl]benzoate
CID 92681454
3-fluoro-4-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 83047507
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfonylamino]benzoic acid
CID 63190339
[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamic acid
CID 91099351
1-[4-(aminomethyl)phenyl]-N-(2-fluoro-4-methylphenyl)methanesulfonamide
CID 28892351
N-(2-fluorophenyl)-1-phenylmethanesulfonamide
CID 669256
2-[(4-bromo-2-fluorophenyl)sulfamoyl]acetic acid
CID 28774124
1-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]methanesulfonamide
CID 18891357
2-[[4-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoylmethyl]benzoyl]amino]acetic acid
CID 19764014
4-[(4-chloro-2-fluorophenyl)sulfamoyl]benzoic acid
CID 8501109
3-(chloromethylsulfonylamino)-4-fluorobenzoic acid
CID 63664744
4-[(4-phenylphenyl)sulfamoylmethyl]benzoic acid
CID 130247707

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid?
The IUPAC name of 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid (CID 138697752) is 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid.
What is the SMILES notation for 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid?
The canonical SMILES for 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid is O=C(O)c1ccc(CS(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1.
What is the InChIKey of 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid?
The InChIKey is NAEHTMMOAOVJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7NO5S/c18-12-7-11(15(28,16(19,20)21)17(22,23)24)5-6-13(12)25-31(29,30)8-9-1-3-10(4-2-9)14(26)27/h1-7,25,28H,8H2,(H,26,27).
What are the key properties of 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid?
4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid has a molecular weight of 475.34 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfamoylmethyl]benzoic acid is sourced from PubChem (CID 138697752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).