Basic information
- CAS
124443-16-9- Standard SMILES
O=S(=O)(O)[C@H]1c2c(cc3ccc4cccc5ccc2c3c45)[C@@H](O)[C@H](O)[C@@H]1O- InChIKey
GTWWVQRQJNLCLW-FYQPLNBISA-N- Molecular formula
- C20H16O6S
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.0667594
Names & identifiers
- Preferred name
- 7,8,9-Trihydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene-10-sulfonate
- IUPAC
- (7R,8S,9S,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acid
- English name
- Benzo(a)pyrene-10-sulfonic acid, 7,8,9,10-tetrahydro-7,8,9-trihydroxy- , (7alpha,8beta,9beta,10alpha)-, (+-)-
- Molecular formula
- C20H16O6S
- Molecular weight
- 384.4
Names & synonyms
124443-16-9Benzo(a)pyrene-10-sulfonic acid, 7,8,9,10-tetrahydro-7,8,9-trihydroxy-, (7alpha,8beta,9beta,10alpha)-, (+-)-7,8,9-Trihydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene-10-sulfonate(7R,8S,9S,10S)-7,8,9-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-10-sulfonic acidDTXSID80154378(7alpha,8beta,9beta,10alpha)-7,8,9,10-Tetrahydro-7,8,9-trihydroxybenzo(a)pyrene-10-sulfonic acidBenzo(a)pyrene-10-sulfonic acid, 7,8,9,10-tetrahydro-7,8,9-trihydroxy- , (7alpha,8beta,9beta,10alpha(7R,8S,9S,10S)-7,8,9-Trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-10-sulfonic acid7,8,9-TRIHYDROXY-7,8,9,10-TETRAHYDROBENZO(A)PYRENE-10-SULPHONATEBenzo[a]pyrene-10-sulfonic acid, 7,8,9,10-tetrahydro-7,8,9-trihydroxy-, (7α,8β,9β,10α)- (9CI)Benzo(a)pyrene-10-sulfonic acid, 7,8,9,10-tetrahydro-7,8,9-trihydroxy- , (7alpha,8beta,9beta,10alpha)-, (+-)-
Database identifiers
- CAS
124443-16-9- PubChem CID
- 147802
- DTXSID
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 689
Physicochemical properties
- Density
- 1.72 · 1.72±0.1 g/cm3(Predicted)
- pka
- 0.98 · 0.98±0.70(Predicted)
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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