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505071-93-2 molecular structure
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1-(3,4-dimethylbenzenesulfonyl)cyclopropane-1-carboxylic acid

ChemBase ID: 12952
Molecular Formular: C12H14O4S
Molecular Mass: 254.30216
Monoisotopic Mass: 254.06127993
SMILES and InChIs

SMILES:
C1(C(=O)O)(S(=O)(=O)c2ccc(c(c2)C)C)CC1
Canonical SMILES:
OC(=O)C1(CC1)S(=O)(=O)c1ccc(c(c1)C)C
InChI:
InChI=1S/C12H14O4S/c1-8-3-4-10(7-9(8)2)17(15,16)12(5-6-12)11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey:
BBUHEORSHLSIJA-UHFFFAOYSA-N

Cite this record

CBID:12952 http://www.chembase.cn/molecule-12952.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3,4-dimethylbenzenesulfonyl)cyclopropane-1-carboxylic acid
IUPAC Traditional name
1-(3,4-dimethylbenzenesulfonyl)cyclopropane-1-carboxylic acid
Synonyms
1-(3,4-Dimethyl-benzenesulfonyl)-cyclopropane-carboxylic acid
CAS Number
505071-93-2
MDL Number
MFCD03724010
PubChem SID
160976259
PubChem CID
846187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 846187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3050687  H Acceptors
H Donor LogD (pH = 5.5) 0.2906159 
LogD (pH = 7.4) -0.9563626  Log P 2.4686599 
Molar Refractivity 63.2306 cm3 Polarizability 25.196007 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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