4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid

C15H13NO4S — CID 60709196

IUPAC4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
SMILESNC(=O)c1ccc(CS(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H13NO4S/c16-14(17)11-3-1-10(2-4-11)9-21(20)13-7-5-12(6-8-13)15(18)19/h1-8H,9H2,(H2,16,17)(H,18,19)
InChIKeyFYGGSUCRWZBTGO-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.79
Rot. Bonds5

About 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid

4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid (PubChem CID 60709196) has the molecular formula C15H13NO4S and a molecular weight of 303.34 g/mol. Its IUPAC name is 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
PubChem CID60709196
Molecular FormulaC15H13NO4S
Molecular Weight303.34 g/mol
Exact Mass303.06
IUPAC Name4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid
SMILESNC(=O)c1ccc(CS(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C15H13NO4S/c16-14(17)11-3-1-10(2-4-11)9-21(20)13-7-5-12(6-8-13)15(18)19/h1-8H,9H2,(H2,16,17)(H,18,19)
InChIKeyFYGGSUCRWZBTGO-UHFFFAOYSA-N
XLogP1.79
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231
4-(aminomethylsulfinyl)benzamide
CID 68799572
4-[(4-chloro-3-fluorophenyl)methylsulfinyl]benzoic acid
CID 107885639
4-[(2-methylphenyl)methylsulfinyl]benzoic acid
CID 60709126
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
CID 102104954
4-[2-(4-carbamoylphenyl)ethyl]benzamide
CID 14507735
4-[(2-amino-5-chlorophenyl)sulfinylmethyl]benzamide
CID 81179968
4-[(4-chlorophenyl)methylsulfinylmethyl]benzoic acid
CID 114790855
[4-(aminomethyl)phenyl]methanamine;benzene-1,4-dicarboxamide
CID 68644964
4-(2-phenylethyl)benzamide
CID 23130460
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
4-[[2-(4-chlorophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106983

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid?
The IUPAC name of 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid (CID 60709196) is 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid.
What is the SMILES notation for 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid?
The canonical SMILES for 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid is NC(=O)c1ccc(CS(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid?
The InChIKey is FYGGSUCRWZBTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4S/c16-14(17)11-3-1-10(2-4-11)9-21(20)13-7-5-12(6-8-13)15(18)19/h1-8H,9H2,(H2,16,17)(H,18,19).
What are the key properties of 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid?
4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid has a molecular weight of 303.34 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoylphenyl)methylsulfinyl]benzoic acid is sourced from PubChem (CID 60709196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).