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10252-81-0 molecular structure
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4-[bis(2-methylpropyl)sulfamoyl]benzoic acid

ChemBase ID: 228494
Molecular Formular: C15H23NO4S
Molecular Mass: 313.41242
Monoisotopic Mass: 313.13477922
SMILES and InChIs

SMILES:
S(=O)(=O)(N(CC(C)C)CC(C)C)c1ccc(C(=O)O)cc1
Canonical SMILES:
CC(CN(S(=O)(=O)c1ccc(cc1)C(=O)O)CC(C)C)C
InChI:
InChI=1S/C15H23NO4S/c1-11(2)9-16(10-12(3)4)21(19,20)14-7-5-13(6-8-14)15(17)18/h5-8,11-12H,9-10H2,1-4H3,(H,17,18)
InChIKey:
SBMWIDCANKNKIX-UHFFFAOYSA-N

Cite this record

CBID:228494 http://www.chembase.cn/molecule-228494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[bis(2-methylpropyl)sulfamoyl]benzoic acid
IUPAC Traditional name
4-[bis(2-methylpropyl)sulfamoyl]benzoic acid
Synonyms
4-Diisobutylsulfamoyl-benzoic acid
CAS Number
10252-81-0
MDL Number
MFCD01626496
PubChem SID
164284404
PubChem CID
622959

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00391 external link Add to cart Please log in.
Data Source Data ID
PubChem 622959 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2141105  LogD (pH = 7.4) -0.19204803 
Log P 3.172818  Molar Refractivity 82.7539 cm3
Polarizability 32.682774 Å3 Polar Surface Area 74.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.5342667 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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