2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid

C14H7F4NO3S — CID 163695404

IUPAC2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(S)cc1
InChIInChI=1S/C14H7F4NO3S/c15-9-7(8(14(21)22)10(16)12(18)11(9)17)13(20)19-5-1-3-6(23)4-2-5/h1-4,23H,(H,19,20)(H,21,22)
InChIKeyJWNMEEYFEFPDPR-UHFFFAOYSA-N
MW345.27 g/mol
LogP3.48
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid

2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid (PubChem CID 163695404) has the molecular formula C14H7F4NO3S and a molecular weight of 345.27 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid
PubChem CID163695404
Molecular FormulaC14H7F4NO3S
Molecular Weight345.27 g/mol
Exact Mass345.01
IUPAC Name2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(S)cc1
InChIInChI=1S/C14H7F4NO3S/c15-9-7(8(14(21)22)10(16)12(18)11(9)17)13(20)19-5-1-3-6(23)4-2-5/h1-4,23H,(H,19,20)(H,21,22)
InChIKeyJWNMEEYFEFPDPR-UHFFFAOYSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.48
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(benzenesulfinyl)phenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 88891404
2,3,4,5-tetrafluoro-6-[(3-methoxy-4-methylphenyl)carbamoyl]benzoic acid
CID 88887347
N-(4-ethynylphenyl)-2,3,4,5,6-pentafluorobenzamide
CID 141392987
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
mercury;3,4,5,6-tetrafluorophthalic acid
CID 87844638
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
2-[(3-chloro-4-phenylmethoxyphenyl)carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 51036938
3-fluoro-N-(4-sulfanylphenyl)pyridine-4-carboxamide
CID 129252405
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
4-amino-N-[4-[[4-[(4-amino-2,3,5,6-tetrafluorobenzoyl)amino]phenyl]disulfanyl]phenyl]-2,3,5,6-tetrafluorobenzamide
CID 176949941
2-chloro-N-(4-sulfanylphenyl)benzamide
CID 27137419

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid (CID 163695404) is 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid is O=C(O)c1c(F)c(F)c(F)c(F)c1C(=O)Nc1ccc(S)cc1.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid?
The InChIKey is JWNMEEYFEFPDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4NO3S/c15-9-7(8(14(21)22)10(16)12(18)11(9)17)13(20)19-5-1-3-6(23)4-2-5/h1-4,23H,(H,19,20)(H,21,22).
What are the key properties of 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid?
2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid has a molecular weight of 345.27 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-[(4-sulfanylphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 163695404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).