3-amino-4-methyl-5-(sulfinoamino)benzoic acid

C8H10N2O4S — CID 58033635

IUPAC3-amino-4-methyl-5-(sulfinoamino)benzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1NS(=O)O
InChIInChI=1S/C8H10N2O4S/c1-4-6(9)2-5(8(11)12)3-7(4)10-15(13)14/h2-3,10H,9H2,1H3,(H,11,12)(H,13,14)
InChIKeyRGFOFZVWLSXPLB-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.82
Rot. Bonds3

About 3-amino-4-methyl-5-(sulfinoamino)benzoic acid

3-amino-4-methyl-5-(sulfinoamino)benzoic acid (PubChem CID 58033635) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-amino-4-methyl-5-(sulfinoamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-methyl-5-(sulfinoamino)benzoic acid
PubChem CID58033635
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name3-amino-4-methyl-5-(sulfinoamino)benzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1NS(=O)O
InChIInChI=1S/C8H10N2O4S/c1-4-6(9)2-5(8(11)12)3-7(4)10-15(13)14/h2-3,10H,9H2,1H3,(H,11,12)(H,13,14)
InChIKeyRGFOFZVWLSXPLB-UHFFFAOYSA-N
XLogP0.82
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-acetamido-5-amino-4-chlorobenzoic acid
CID 877397
1-amino-5-carboxy-2-phenyl-3-(sulfinatoamino)benzene
CID 58033473
3-amino-4-bromo-5-methylbenzoic acid
CID 84693225
3,5-diamino-4-methylbenzenesulfinic acid
CID 57051947
4-amino-3-(methylcarbamothioylamino)benzoic acid
CID 141327884
4-amino-3-(2-bromo-5-methylanilino)benzoic acid
CID 82796286
8-amino-1,4-dimethyl-2,3-dihydroquinoxaline-6-carboxylic acid
CID 84686716
5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
CID 170899747
3-amino-4-(ethoxycarbonylamino)benzoic acid
CID 63117054
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275
6-methylazulene-2-carboxylic acid
CID 57055895
5-sulfinobenzene-1,3-dicarboxylic acid
CID 18521193

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-5-(sulfinoamino)benzoic acid?
The IUPAC name of 3-amino-4-methyl-5-(sulfinoamino)benzoic acid (CID 58033635) is 3-amino-4-methyl-5-(sulfinoamino)benzoic acid.
What is the SMILES notation for 3-amino-4-methyl-5-(sulfinoamino)benzoic acid?
The canonical SMILES for 3-amino-4-methyl-5-(sulfinoamino)benzoic acid is Cc1c(N)cc(C(=O)O)cc1NS(=O)O.
What is the InChIKey of 3-amino-4-methyl-5-(sulfinoamino)benzoic acid?
The InChIKey is RGFOFZVWLSXPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-4-6(9)2-5(8(11)12)3-7(4)10-15(13)14/h2-3,10H,9H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-amino-4-methyl-5-(sulfinoamino)benzoic acid?
3-amino-4-methyl-5-(sulfinoamino)benzoic acid has a molecular weight of 230.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-5-(sulfinoamino)benzoic acid is sourced from PubChem (CID 58033635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).