4-(benzylsulfinylamino)benzoic acid

C14H13NO3S — CID 70927651

IUPAC4-(benzylsulfinylamino)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H13NO3S/c16-14(17)12-6-8-13(9-7-12)15-19(18)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
InChIKeyGTVSZOXXWWDQAA-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.66
Rot. Bonds5

About 4-(benzylsulfinylamino)benzoic acid

4-(benzylsulfinylamino)benzoic acid (PubChem CID 70927651) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(benzylsulfinylamino)benzoic acid.

Molecular Properties

Compound Name4-(benzylsulfinylamino)benzoic acid
PubChem CID70927651
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name4-(benzylsulfinylamino)benzoic acid
SMILESO=C(O)c1ccc(NS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C14H13NO3S/c16-14(17)12-6-8-13(9-7-12)15-19(18)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17)
InChIKeyGTVSZOXXWWDQAA-UHFFFAOYSA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
Lithium benzoate, 99%
CID 57451198
benzoic acid;sulfurous acid
CID 67918797
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
4-(10-phenyldecylamino)benzoic acid
CID 13079660
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[2-[(4-cyanophenyl)methylsulfinyl]acetyl]amino]benzoic acid
CID 123119208
4-[[2-(4-acetamidophenyl)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123107006
4-[2-(2-phenylethylcarbamothioyl)hydrazinyl]benzoic acid
CID 8655317
benzoic acid;phenylmethanol
CID 175191007
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfinylamino)benzoic acid?
The IUPAC name of 4-(benzylsulfinylamino)benzoic acid (CID 70927651) is 4-(benzylsulfinylamino)benzoic acid.
What is the SMILES notation for 4-(benzylsulfinylamino)benzoic acid?
The canonical SMILES for 4-(benzylsulfinylamino)benzoic acid is O=C(O)c1ccc(NS(=O)Cc2ccccc2)cc1.
What is the InChIKey of 4-(benzylsulfinylamino)benzoic acid?
The InChIKey is GTVSZOXXWWDQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-14(17)12-6-8-13(9-7-12)15-19(18)10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H,16,17).
What are the key properties of 4-(benzylsulfinylamino)benzoic acid?
4-(benzylsulfinylamino)benzoic acid has a molecular weight of 275.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfinylamino)benzoic acid is sourced from PubChem (CID 70927651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).