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2548-29-0 molecular structure
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3-(chlorosulfonyl)-4-methylbenzoic acid

ChemBase ID: 70957
Molecular Formular: C8H7ClO4S
Molecular Mass: 234.65678
Monoisotopic Mass: 233.97535738
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)C)S(=O)(=O)Cl)O
Canonical SMILES:
OC(=O)c1ccc(c(c1)S(=O)(=O)Cl)C
InChI:
InChI=1S/C8H7ClO4S/c1-5-2-3-6(8(10)11)4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)
InChIKey:
XVAASXODNQTGCP-UHFFFAOYSA-N

Cite this record

CBID:70957 http://www.chembase.cn/molecule-70957.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chlorosulfonyl)-4-methylbenzoic acid
IUPAC Traditional name
3-(chlorosulfonyl)-4-methylbenzoic acid
Synonyms
3-Chlorosulfonyl-4-methylbenzoic acid
3-(chlorosulfonyl)-4-methylbenzoic acid
3-Chlorosulfonyl-4-methyl-benzoic acid
CAS Number
2548-29-0
MDL Number
MFCD00625710
PubChem SID
162036665
PubChem CID
241859

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9669323  H Acceptors
H Donor LogD (pH = 5.5) 0.5492988 
LogD (pH = 7.4) -1.0871755  Log P 2.090553 
Molar Refractivity 52.5496 cm3 Polarizability 20.617485 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164 - 166°C expand Show data source
Hydrophobicity(logP)
0.412 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
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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