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90536-91-7 molecular structure
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3,5-dimethanesulfonylbenzoic acid

ChemBase ID: 12317
Molecular Formular: C9H10O6S2
Molecular Mass: 278.3021
Monoisotopic Mass: 277.99188004
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(=O)O)S(=O)(=O)C)S(=O)(=O)C
Canonical SMILES:
OC(=O)c1cc(cc(c1)S(=O)(=O)C)S(=O)(=O)C
InChI:
InChI=1S/C9H10O6S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3,(H,10,11)
InChIKey:
QFEITAHBBXTWDV-UHFFFAOYSA-N

Cite this record

CBID:12317 http://www.chembase.cn/molecule-12317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethanesulfonylbenzoic acid
IUPAC Traditional name
3,5-dimethanesulfonylbenzoic acid
Synonyms
3,5-Bis(methylsulphonyl)benzoic acid
3,5-Bis(methylsulfonyl)benzoic acid
CAS Number
90536-91-7
MDL Number
MFCD04037979
PubChem SID
160975624
PubChem CID
2761103

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761103 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.461824  H Acceptors
H Donor LogD (pH = 5.5) -2.7168992 
LogD (pH = 7.4) -4.0749936  Log P -0.68855417 
Molar Refractivity 61.3214 cm3 Polarizability 24.82525 Å3
Polar Surface Area 105.58 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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