4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid

C12H17NO5S — CID 82720467

IUPAC4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NOC(C)(C)C
InChIInChI=1S/C12H17NO5S/c1-8-5-6-9(11(14)15)7-10(8)19(16,17)13-18-12(2,3)4/h5-7,13H,1-4H3,(H,14,15)
InChIKeyYKMITAUIQVDHAO-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.70
Rot. Bonds4

About 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid

4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid (PubChem CID 82720467) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
PubChem CID82720467
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)NOC(C)(C)C
InChIInChI=1S/C12H17NO5S/c1-8-5-6-9(11(14)15)7-10(8)19(16,17)13-18-12(2,3)4/h5-7,13H,1-4H3,(H,14,15)
InChIKeyYKMITAUIQVDHAO-UHFFFAOYSA-N
XLogP1.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720675
3-(hydrazinesulfonyl)-4-methylbenzoic acid
CID 12639642
3-fluoro-4-methyl-5-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid
CID 82720980
4-methyl-3-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 43088942
4-methyl-3-(2,2,2-trifluoroethylsulfamoyl)benzoic acid
CID 29043972
4-methyl-3-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214879
methyl 4-methylbenzoate;4-methyl-3-sulfobenzoic acid
CID 91259632
4-methyl-3-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656134
4-methyl-3-(5-methylsulfanylpentylsulfamoyl)benzoic acid
CID 104920938
4-methyl-3-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63277680
4-methyl-3-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 61072748
3-(5-hydroxypentylsulfamoyl)-4-methylbenzoic acid
CID 107316564

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The IUPAC name of 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid (CID 82720467) is 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)NOC(C)(C)C.
What is the InChIKey of 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
The InChIKey is YKMITAUIQVDHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-8-5-6-9(11(14)15)7-10(8)19(16,17)13-18-12(2,3)4/h5-7,13H,1-4H3,(H,14,15).
What are the key properties of 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid?
4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methylpropan-2-yl)oxysulfamoyl]benzoic acid is sourced from PubChem (CID 82720467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).