7,8,9,10-Tetrahydro-7,8,10-trihydroxybenzo(a)pyrene-9-sulfonic acid
Basic information
- CAS
118499-61-9- Standard SMILES
O=S(=O)(O)C1C(O)c2c(cc3ccc4cccc5ccc2c3c45)C(O)C1O- InChIKey
HUKBLXWCSKZXPO-UHFFFAOYSA-N- Molecular formula
- C20H16O6S
- Average molar mass
- 384.4 g/mol
- Monoisotopic mass
- 384.0667594
Names & identifiers
- Preferred name
- 7,8,9,10-Tetrahydro-7,8,10-trihydroxybenzo(a)pyrene-9-sulfonic acid
- IUPAC
- 7,8,10-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-9-sulfonic acid
- English name
- 7,8,10-Trihydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene-9-sulphonate
- Molecular formula
- C20H16O6S
- Molecular weight
- 384.4
Names & synonyms
118499-61-97,8,9,10-Tetrahydro-7,8,10-trihydroxybenzo(a)pyrene-9-sulfonic acid8ROS60102OCCRIS 52947,8,10-trihydroxy-7,8,9,10-tetrahydrobenzo[a]pyrene-9-sulfonic acid7,8,9,10-TETRAHYDRO-7,8,10-TRIHYDROXYBENZO[A]PYRENE-9-SULFONIC ACID(+/-)-7,8,10-Trihydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene-9-sulfonateUNII-8ROS60102ODTXSID40922691Q272709367,8,10-trihydroxy-7,8,9,10-tetrahydrobenzo[pqr]tetraphene-9-sulfonic acidBENZO(A)PYRENE-9-SULFONIC ACID, 7,8,9,10-TETRAHYDRO-7,8,10-TRIHYDROXY-
Show more names
7,8,10-Trihydroxy-7,8,9,10-tetrahydrobenzo(a)pyrene-9-sulphonateBenzo[a]pyrene-9-sulfonic acid, 7,8,9,10-tetrahydro-7,8,10-trihydroxy- (9CI)
Database identifiers
- CAS
118499-61-9- PubChem CID
- 147251
- DTXSID
DTXSID40922691- UNII
- 8ROS60102O
- Nikkaji
- J529.189E
Properties
Computed structural properties
- XLogP
- 2.5
- 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
- 1.06 · 1.06±0.70(Predicted)
- FDA UNII
- 8 ROS60102O · 8ROS60102O
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…