3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate

C13H7F3NO3S- — CID 123569358

IUPAC3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C13H8F3NO3S/c14-10-5-8(6-11(15)12(10)16)17-13(18)7-2-1-3-9(4-7)21(19)20/h1-6H,(H,17,18)(H,19,20)/p-1
InChIKeyNWOGNTASTXZHFD-UHFFFAOYSA-M
MW314.26 g/mol
LogP2.59
Rot. Bonds3

About 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate

3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate (PubChem CID 123569358) has the molecular formula C13H7F3NO3S- and a molecular weight of 314.26 g/mol. Its IUPAC name is 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate.

Molecular Properties

Compound Name3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
PubChem CID123569358
Molecular FormulaC13H7F3NO3S-
Molecular Weight314.26 g/mol
Exact Mass314.01
IUPAC Name3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C13H8F3NO3S/c14-10-5-8(6-11(15)12(10)16)17-13(18)7-2-1-3-9(4-7)21(19)20/h1-6H,(H,17,18)(H,19,20)/p-1
InChIKeyNWOGNTASTXZHFD-UHFFFAOYSA-M
XLogP2.59
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 55118892
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
3-[(3,4,5-trifluorobenzoyl)amino]benzoic acid
CID 63183542
N-(4-chloro-3-fluorophenyl)-3-hydroxybenzamide
CID 54955192
4-amino-3,5-difluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 63185686
3-fluoro-5-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 144890543
3,4,5-trifluoro-N-(3-fluoro-4-hydroxyphenyl)benzamide
CID 64782946
3-bromo-N-(4-chloro-3-fluorophenyl)benzamide
CID 60776244
N-(3-amino-4-methylphenyl)-3-(trifluoromethylsulfinyl)benzamide
CID 11501041
4-chloro-3-(pyridin-4-ylmethylsulfinyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 130397510

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate?
The IUPAC name of 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate (CID 123569358) is 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate.
What is the SMILES notation for 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate?
The canonical SMILES for 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate is O=C(Nc1cc(F)c(F)c(F)c1)c1cccc(S(=O)[O-])c1.
What is the InChIKey of 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate?
The InChIKey is NWOGNTASTXZHFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H8F3NO3S/c14-10-5-8(6-11(15)12(10)16)17-13(18)7-2-1-3-9(4-7)21(19)20/h1-6H,(H,17,18)(H,19,20)/p-1.
What are the key properties of 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate?
3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate has a molecular weight of 314.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate is sourced from PubChem (CID 123569358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).