3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid

C17H12F5NO6S — CID 87517514

IUPAC3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid
SMILESCS(=O)(=O)Oc1cccc(C(=O)O)c1C(=O)Nc1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F5NO6S/c1-30(27,28)29-12-4-2-3-11(15(25)26)13(12)14(24)23-10-7-5-9(6-8-10)16(18,19)17(20,21)22/h2-8H,1H3,(H,23,24)(H,25,26)
InChIKeyJFSOGBXOEWLCAY-UHFFFAOYSA-N
MW453.34 g/mol
LogP3.63
Rot. Bonds6

About 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid

3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid (PubChem CID 87517514) has the molecular formula C17H12F5NO6S and a molecular weight of 453.34 g/mol. Its IUPAC name is 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid
PubChem CID87517514
Molecular FormulaC17H12F5NO6S
Molecular Weight453.34 g/mol
Exact Mass453.03
IUPAC Name3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid
SMILESCS(=O)(=O)Oc1cccc(C(=O)O)c1C(=O)Nc1ccc(C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C17H12F5NO6S/c1-30(27,28)29-12-4-2-3-11(15(25)26)13(12)14(24)23-10-7-5-9(6-8-10)16(18,19)17(20,21)22/h2-8H,1H3,(H,23,24)(H,25,26)
InChIKeyJFSOGBXOEWLCAY-UHFFFAOYSA-N
XLogP3.63
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethylsulfanylpropylcarbamoyl)-3-methylsulfonyloxybenzoic acid
CID 87883140
2-[[4-(1,1,2,2,2-pentafluoroethyl)benzoyl]amino]benzoic acid
CID 126822242
1-N,2-N,3-N-tris(4-tert-butylphenyl)benzene-1,2,3-tricarboxamide
CID 70017205
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methoxybenzamide
CID 1188387
[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]carbamoyl]-2-[(2-methyl-1-methylsulfinylpropan-2-yl)carbamoyl]phenyl] methanesulfonate
CID 58601437
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
(2-acetyl-3-methoxyphenyl) methanesulfonate
CID 100978812
2-[4-[(2,3-dimethoxybenzoyl)amino]phenyl]-2-methylpropanoic acid
CID 119253872
2,6-dimethoxy-N-(4-sulfamoylphenyl)benzamide
CID 954656
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid (CID 87517514) is 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid is CS(=O)(=O)Oc1cccc(C(=O)O)c1C(=O)Nc1ccc(C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is JFSOGBXOEWLCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO6S/c1-30(27,28)29-12-4-2-3-11(15(25)26)13(12)14(24)23-10-7-5-9(6-8-10)16(18,19)17(20,21)22/h2-8H,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid?
3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 453.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyloxy-2-[[4-(1,1,2,2,2-pentafluoroethyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 87517514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).