5-(tert-butylsulfamoyl)-2-methylbenzoic acid

C12H17NO4S — CID 2119857

IUPAC5-(tert-butylsulfamoyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-8-5-6-9(7-10(8)11(14)15)18(16,17)13-12(2,3)4/h5-7,13H,1-4H3,(H,14,15)
InChIKeyIIROBGLFXFAJHS-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.77
Rot. Bonds3

About 5-(tert-butylsulfamoyl)-2-methylbenzoic acid

5-(tert-butylsulfamoyl)-2-methylbenzoic acid (PubChem CID 2119857) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-(tert-butylsulfamoyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(tert-butylsulfamoyl)-2-methylbenzoic acid
PubChem CID2119857
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-(tert-butylsulfamoyl)-2-methylbenzoic acid
SMILESCc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C12H17NO4S/c1-8-5-6-9(7-10(8)11(14)15)18(16,17)13-12(2,3)4/h5-7,13H,1-4H3,(H,14,15)
InChIKeyIIROBGLFXFAJHS-UHFFFAOYSA-N
XLogP1.77
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(tert-butylsulfamoyl)-2-methylbenzoic acid?
The IUPAC name of 5-(tert-butylsulfamoyl)-2-methylbenzoic acid (CID 2119857) is 5-(tert-butylsulfamoyl)-2-methylbenzoic acid.
What is the SMILES notation for 5-(tert-butylsulfamoyl)-2-methylbenzoic acid?
The canonical SMILES for 5-(tert-butylsulfamoyl)-2-methylbenzoic acid is Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-(tert-butylsulfamoyl)-2-methylbenzoic acid?
The InChIKey is IIROBGLFXFAJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8-5-6-9(7-10(8)11(14)15)18(16,17)13-12(2,3)4/h5-7,13H,1-4H3,(H,14,15).
What are the key properties of 5-(tert-butylsulfamoyl)-2-methylbenzoic acid?
5-(tert-butylsulfamoyl)-2-methylbenzoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(tert-butylsulfamoyl)-2-methylbenzoic acid is sourced from PubChem (CID 2119857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).