2-(Benzylsulfinyl)isophthalic acid
Basic information
- CAS
67242-00-6- Standard SMILES
O=C(O)c1cccc(C(=O)O)c1S(=O)Cc1ccccc1- InChIKey
CKAKBIDWQALZDX-UHFFFAOYSA-N- Molecular formula
- C15H12O5S
- Average molar mass
- 304.3 g/mol
- Monoisotopic mass
- 304.04054465
Names & identifiers
- Preferred name
- 2-(Benzylsulfinyl)isophthalic acid
- IUPAC
- 2-benzylsulfinylbenzene-1,3-dicarboxylic acid
Names & synonyms
NSC321598MLS00317065367242-00-6NSC-3215982-(benzylsulfinyl)isophthalic acidNCIStruc1_001729NCIStruc2_001471CHEMBL1741614DTXSID50317897NCGC00014747NCI321598NCGC00014747-02
Show more names
NCGC00097848-01NCI60_002790SMR0018745762-(Phenylmethanesulfinyl)benzene-1,3-dicarboxylic acid
Database identifiers
- CAS
67242-00-6- PubChem CID
- 331209
- DTXSID
DTXSID50317897- ChEMBL
CHEMBL1741614
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 394
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Related reactions
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Compound notes
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