(9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate

C23H24O6S — CID 18421092

IUPAC(9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate
SMILESCOc1c(OS(=O)(=O)c2ccc(C)cc2)cc2c(c1OC)C1=C(CCC1)C(=O)CC2
InChIInChI=1S/C23H24O6S/c1-14-7-10-16(11-8-14)30(25,26)29-20-13-15-9-12-19(24)17-5-4-6-18(17)21(15)23(28-3)22(20)27-2/h7-8,10-11,13H,4-6,9,12H2,1-3H3
InChIKeyBKGHAJNELJHHML-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.23
Rot. Bonds5

About (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate

(9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate (PubChem CID 18421092) has the molecular formula C23H24O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate
PubChem CID18421092
Molecular FormulaC23H24O6S
Molecular Weight428.51 g/mol
Exact Mass428.13
IUPAC Name(9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate
SMILESCOc1c(OS(=O)(=O)c2ccc(C)cc2)cc2c(c1OC)C1=C(CCC1)C(=O)CC2
InChIInChI=1S/C23H24O6S/c1-14-7-10-16(11-8-14)30(25,26)29-20-13-15-9-12-19(24)17-5-4-6-18(17)21(15)23(28-3)22(20)27-2/h7-8,10-11,13H,4-6,9,12H2,1-3H3
InChIKeyBKGHAJNELJHHML-UHFFFAOYSA-N
XLogP4.23
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
The IUPAC name of (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate (CID 18421092) is (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate is COc1c(OS(=O)(=O)c2ccc(C)cc2)cc2c(c1OC)C1=C(CCC1)C(=O)CC2.
What is the InChIKey of (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
The InChIKey is BKGHAJNELJHHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6S/c1-14-7-10-16(11-8-14)30(25,26)29-20-13-15-9-12-19(24)17-5-4-6-18(17)21(15)23(28-3)22(20)27-2/h7-8,10-11,13H,4-6,9,12H2,1-3H3.
What are the key properties of (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
(9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate has a molecular weight of 428.51 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 18421092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).