2-amino-5-tert-butylsulfonylbenzoic acid

C11H15NO4S — CID 102742057

IUPAC2-amino-5-tert-butylsulfonylbenzoic acid
SMILESCC(C)(C)S(=O)(=O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)17(15,16)7-4-5-9(12)8(6-7)10(13)14/h4-6H,12H2,1-3H3,(H,13,14)
InChIKeySLGUAJIERKRMFH-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.54
Rot. Bonds2

About 2-amino-5-tert-butylsulfonylbenzoic acid

2-amino-5-tert-butylsulfonylbenzoic acid (PubChem CID 102742057) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-amino-5-tert-butylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-amino-5-tert-butylsulfonylbenzoic acid
PubChem CID102742057
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-amino-5-tert-butylsulfonylbenzoic acid
SMILESCC(C)(C)S(=O)(=O)c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C11H15NO4S/c1-11(2,3)17(15,16)7-4-5-9(12)8(6-7)10(13)14/h4-6H,12H2,1-3H3,(H,13,14)
InChIKeySLGUAJIERKRMFH-UHFFFAOYSA-N
XLogP1.54
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-ethylsulfonylbenzoic acid
CID 141345275
2-amino-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
CID 154206653
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
2,5-diaminobenzenesulfonic acid;2,5-diaminobenzoic acid;ethane
CID 144898588
2-amino-5-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 134108932
potassium 2-amino-5-sulfobenzoate
CID 101305590
2-amino-5-(4-methylsulfonylanilino)benzoic acid
CID 60989498
4-aminobenzenesulfonic acid;2-aminoterephthalic acid
CID 175797822
4-amino-3-(hydrazinecarbonyl)benzenesulfonic acid
CID 131492484
bis(2-amino-5-(4-amino-3-carboxyphenyl)benzoic acid);hydrate
CID 174768508
4-amino-3-bromobenzenesulfonic acid
CID 18398323
2-amino-5-(2-amino-2-sulfinooxypropyl)benzoic acid
CID 174856708

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-tert-butylsulfonylbenzoic acid?
The IUPAC name of 2-amino-5-tert-butylsulfonylbenzoic acid (CID 102742057) is 2-amino-5-tert-butylsulfonylbenzoic acid.
What is the SMILES notation for 2-amino-5-tert-butylsulfonylbenzoic acid?
The canonical SMILES for 2-amino-5-tert-butylsulfonylbenzoic acid is CC(C)(C)S(=O)(=O)c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-tert-butylsulfonylbenzoic acid?
The InChIKey is SLGUAJIERKRMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(2,3)17(15,16)7-4-5-9(12)8(6-7)10(13)14/h4-6H,12H2,1-3H3,(H,13,14).
What are the key properties of 2-amino-5-tert-butylsulfonylbenzoic acid?
2-amino-5-tert-butylsulfonylbenzoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-tert-butylsulfonylbenzoic acid is sourced from PubChem (CID 102742057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).