Basic information
- CAS
87976-77-0- Standard SMILES
O=S(=O)(O)OCc1c2ccccc2cc2c1ccc1ccccc12- InChIKey
OQBSNVMTMMNGCH-UHFFFAOYSA-N- Molecular formula
- C19H14O4S
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.0612801
Names & identifiers
- Preferred name
- Benz(a)anthracene-7-methanol, 7-(hydrogen sulfate)
- IUPAC
- benzo[a]anthracen-7-ylmethyl hydrogen sulfate
- English name
- 7-sulfooxymethylbenz(a)anthracene
- Molecular formula
- C19H14O4S
- Molecular weight
- 338.38
Names & synonyms
7-Sulfooxymethylbenz(a)anthracene87976-77-04LBA4NM5A2DTXSID00236726Benz(a)anthracene-7-methanol, 7-(hydrogen sulfate)Benz[a]anthracene-7-methanol, 7-(hydrogen sulfate)7-SBA cpdRefChem:916843DTXCID301592177-Hydroxymethylbenz(a)anthracene sulfateCCRIS 23627-HYDROXYMETHYLBENZ[A]ANTHRACENE SULFATE
Show more names
7-SULFOOXY-12-METHYLBENZ(A)ANTHRACENE
(Tetraphen-7-yl)methyl hydrogen sulfatebenzo[a]anthracen-7-ylmethylhydrogensulfateBenz[a]anthracene-7-methanol, hydrogen sulfate
Database identifiers
- CAS
87976-77-0- PubChem CID
- 137372
- DTXSID
DTXSID00236726- UNII
- 4LBA4NM5A2
- Nikkaji
- J815.977G
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 540
Physicochemical properties
- Density
- 1.452 · 1.452±0.06 g/cm3(Predicted)
- pka
- -3.58 · -3.58±0.18(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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