2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

C20H11F4NO4S — CID 88891404

IUPAC2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C20H11F4NO4S/c21-15-13(14(20(27)28)16(22)18(24)17(15)23)19(26)25-10-6-8-12(9-7-10)30(29)11-4-2-1-3-5-11/h1-9H,(H,25,26)(H,27,28)
InChIKeyFOGGSBBYSVTGIE-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.36
Rot. Bonds5

About 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid

2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 88891404) has the molecular formula C20H11F4NO4S and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
PubChem CID88891404
Molecular FormulaC20H11F4NO4S
Molecular Weight437.37 g/mol
Exact Mass437.03
IUPAC Name2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C20H11F4NO4S/c21-15-13(14(20(27)28)16(22)18(24)17(15)23)19(26)25-10-6-8-12(9-7-10)30(29)11-4-2-1-3-5-11/h1-9H,(H,25,26)(H,27,28)
InChIKeyFOGGSBBYSVTGIE-UHFFFAOYSA-N
XLogP4.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid
CID 163695404
2,3,4,5-tetrafluoro-6-[(3-methoxy-4-methylphenyl)carbamoyl]benzoic acid
CID 88887347
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
2,3,5,6-tetrafluoro-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-dicarboxamide
CID 5018859
N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide
CID 141392987
2,3,4,5-tetrafluoro-6-[[3-[3-(phenoxycarbonylamino)phenyl]sulfonylphenyl]carbamoyl]benzoic acid
CID 88891474
2,3,4,5,6-pentafluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 4232337
2,3,4,5-tetrabromo-6-[(4-fluorophenyl)carbamoyl]benzoic acid
CID 88967282
2-[2-amino-4-(benzenesulfinyl)phenyl]-N-phenylacetamide
CID 54355514
4,5-dianilino-3,6-difluorophthalic acid
CID 139627144
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
4-(benzenesulfinyl)-N-ethylaniline
CID 53343998

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid (CID 88891404) is 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(S(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is FOGGSBBYSVTGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F4NO4S/c21-15-13(14(20(27)28)16(22)18(24)17(15)23)19(26)25-10-6-8-12(9-7-10)30(29)11-4-2-1-3-5-11/h1-9H,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid?
2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 437.37 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 88891404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).