3-(hydrazinesulfonyl)-4-methylbenzoic acid

C8H10N2O4S — CID 12639642

IUPAC3-(hydrazinesulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NN
InChIInChI=1S/C8H10N2O4S/c1-5-2-3-6(8(11)12)4-7(5)15(13,14)10-9/h2-4,10H,9H2,1H3,(H,11,12)
InChIKeyVDKQEXDMUQQADH-UHFFFAOYSA-N
MW230.24 g/mol
LogP-0.15
Rot. Bonds3

About 3-(hydrazinesulfonyl)-4-methylbenzoic acid

3-(hydrazinesulfonyl)-4-methylbenzoic acid (PubChem CID 12639642) has the molecular formula C8H10N2O4S and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-(hydrazinesulfonyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(hydrazinesulfonyl)-4-methylbenzoic acid
PubChem CID12639642
Molecular FormulaC8H10N2O4S
Molecular Weight230.24 g/mol
Exact Mass230.04
IUPAC Name3-(hydrazinesulfonyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NN
InChIInChI=1S/C8H10N2O4S/c1-5-2-3-6(8(11)12)4-7(5)15(13,14)10-9/h2-4,10H,9H2,1H3,(H,11,12)
InChIKeyVDKQEXDMUQQADH-UHFFFAOYSA-N
XLogP-0.15
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720467
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
3-[(3-amino-2,2-dimethyl-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 106275642
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
3-(1-cyclopropylethylsulfamoyl)-4-methylbenzoic acid
CID 43401355
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564
3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 64550339
4-methyl-3-(octylsulfamoyl)benzoic acid
CID 100820248
3-[[2-(dimethylamino)-2-oxoethyl]sulfamoyl]-4-methylbenzoic acid
CID 43214883
3-(dicyclopropylmethylsulfamoyl)-4-methylbenzoic acid
CID 60715494
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328

Frequently Asked Questions

What is the IUPAC name of 3-(hydrazinesulfonyl)-4-methylbenzoic acid?
The IUPAC name of 3-(hydrazinesulfonyl)-4-methylbenzoic acid (CID 12639642) is 3-(hydrazinesulfonyl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(hydrazinesulfonyl)-4-methylbenzoic acid?
The canonical SMILES for 3-(hydrazinesulfonyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NN.
What is the InChIKey of 3-(hydrazinesulfonyl)-4-methylbenzoic acid?
The InChIKey is VDKQEXDMUQQADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-5-2-3-6(8(11)12)4-7(5)15(13,14)10-9/h2-4,10H,9H2,1H3,(H,11,12).
What are the key properties of 3-(hydrazinesulfonyl)-4-methylbenzoic acid?
3-(hydrazinesulfonyl)-4-methylbenzoic acid has a molecular weight of 230.24 g/mol, XLogP of -0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydrazinesulfonyl)-4-methylbenzoic acid is sourced from PubChem (CID 12639642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).