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MFCD09258635 molecular structure
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2-(4-methanesulfonyl-2-nitrophenyl)acetic acid

ChemBase ID: 92029
Molecular Formular: C9H9NO6S
Molecular Mass: 259.23586
Monoisotopic Mass: 259.01505801
SMILES and InChIs

SMILES:
O=C(O)Cc1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-]
Canonical SMILES:
OC(=O)Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
InChI:
InChI=1S/C9H9NO6S/c1-17(15,16)7-3-2-6(4-9(11)12)8(5-7)10(13)14/h2-3,5H,4H2,1H3,(H,11,12)
InChIKey:
XTYIZYUGJXPLRU-UHFFFAOYSA-N

Cite this record

CBID:92029 http://www.chembase.cn/molecule-92029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methanesulfonyl-2-nitrophenyl)acetic acid
IUPAC Traditional name
(4-methanesulfonyl-2-nitrophenyl)acetic acid
Synonyms
4-(Methylsulphonyl)-2-nitrophenylacetic acid 98%
MDL Number
MFCD09258635
PubChem SID
162078727
PubChem CID
26967608

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR8252 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967608 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.552155  H Acceptors
H Donor LogD (pH = 5.5) -2.4559724 
LogD (pH = 7.4) -3.117808  Log P 0.39128685 
Molar Refractivity 58.6939 cm3 Polarizability 22.605448 Å3
Polar Surface Area 117.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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