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99987-05-0 molecular structure
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4-(tert-butylsulfamoyl)benzoic acid

ChemBase ID: 238760
Molecular Formular: C11H15NO4S
Molecular Mass: 257.3061
Monoisotopic Mass: 257.07217897
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(C)(C)C)c1ccc(C(=O)O)cc1
Canonical SMILES:
OC(=O)c1ccc(cc1)S(=O)(=O)NC(C)(C)C
InChI:
InChI=1S/C11H15NO4S/c1-11(2,3)12-17(15,16)9-6-4-8(5-7-9)10(13)14/h4-7,12H,1-3H3,(H,13,14)
InChIKey:
KLTFWNOBVBGGCG-UHFFFAOYSA-N

Cite this record

CBID:238760 http://www.chembase.cn/molecule-238760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(tert-butylsulfamoyl)benzoic acid
IUPAC Traditional name
4-(tert-butylsulfamoyl)benzoic acid
Synonyms
4-[(tert-butylamino)sulfonyl]benzoic acid
CAS Number
99987-05-0
MDL Number
MFCD03001320
PubChem SID
164294670
PubChem CID
1133436

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-10872 external link Add to cart Please log in.
Data Source Data ID
PubChem 1133436 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5379097  H Acceptors
H Donor LogD (pH = 5.5) -0.44070843 
LogD (pH = 7.4) -1.8496171  Log P 1.5144953 
Molar Refractivity 64.1744 cm3 Polarizability 25.356209 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
182 - 184°C expand Show data source
Hydrophobicity(logP)
2.369 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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