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68305-77-1 molecular structure
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2-(4-chlorobenzenesulfonamido)-4-methylpentanoic acid

ChemBase ID: 39645
Molecular Formular: C12H16ClNO4S
Molecular Mass: 305.77774
Monoisotopic Mass: 305.04885668
SMILES and InChIs

SMILES:
S(=O)(=O)(NC(C(=O)O)CC(C)C)c1ccc(cc1)Cl
Canonical SMILES:
CC(CC(C(=O)O)NS(=O)(=O)c1ccc(cc1)Cl)C
InChI:
InChI=1S/C12H16ClNO4S/c1-8(2)7-11(12(15)16)14-19(17,18)10-5-3-9(13)4-6-10/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKey:
OBAXKZOSVQFXHA-UHFFFAOYSA-N

Cite this record

CBID:39645 http://www.chembase.cn/molecule-39645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorobenzenesulfonamido)-4-methylpentanoic acid
IUPAC Traditional name
2-(4-chlorobenzenesulfonamido)-4-methylpentanoic acid
Synonyms
2-{[(4-Chlorophenyl)sulfonyl]amino}-4-methylpentanoic acid
CAS Number
68305-77-1
MDL Number
MFCD00172811
PubChem SID
161002952
PubChem CID
573851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 573851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1783001  H Acceptors
H Donor LogD (pH = 5.5) 0.41017646 
LogD (pH = 7.4) -0.7436068  Log P 2.707855 
Molar Refractivity 72.1695 cm3 Polarizability 29.14922 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
136 - 138 °C expand Show data source
136-138°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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