(9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate

C23H22O5S — CID 91553235

IUPAC(9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate
SMILESCOc1c(OS(=O)(=O)c2ccc(C)cc2)cc2c(c1OC)C1=CC=CC1=CCC2
InChIInChI=1S/C23H22O5S/c1-15-10-12-18(13-11-15)29(24,25)28-20-14-17-8-4-6-16-7-5-9-19(16)21(17)23(27-3)22(20)26-2/h5-7,9-14H,4,8H2,1-3H3
InChIKeyXWHLZONRQCGAEE-UHFFFAOYSA-N
MW410.49 g/mol
LogP4.61
Rot. Bonds5

About (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate

(9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate (PubChem CID 91553235) has the molecular formula C23H22O5S and a molecular weight of 410.49 g/mol. Its IUPAC name is (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate
PubChem CID91553235
Molecular FormulaC23H22O5S
Molecular Weight410.49 g/mol
Exact Mass410.12
IUPAC Name(9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate
SMILESCOc1c(OS(=O)(=O)c2ccc(C)cc2)cc2c(c1OC)C1=CC=CC1=CCC2
InChIInChI=1S/C23H22O5S/c1-15-10-12-18(13-11-15)29(24,25)28-20-14-17-8-4-6-16-7-5-9-19(16)21(17)23(27-3)22(20)26-2/h5-7,9-14H,4,8H2,1-3H3
InChIKeyXWHLZONRQCGAEE-UHFFFAOYSA-N
XLogP4.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(9,10-dimethoxy-4-oxo-2,3,5,6-tetrahydro-1H-benzo[e]azulen-8-yl) 4-methylbenzenesulfonate
CID 18421092
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
cyclopenten-1-yl 4-methylbenzenesulfonate
CID 54481545
[3-acetyl-7,8,9-trimethoxy-5-(4-methylphenyl)sulfonyloxy-1,2-dihydrobenzo[e]indol-1-yl]methyl acetate
CID 42612381
methyl 4-(4-methylphenyl)sulfonyloxynaphthalene-2-carboxylate
CID 11013717
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate
CID 175355398
[2,6-dimethoxy-4-(2-sulfanylethyl)phenyl] 4-methylbenzenesulfonate
CID 45112649
(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765

Frequently Asked Questions

What is the IUPAC name of (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
The IUPAC name of (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate (CID 91553235) is (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate is COc1c(OS(=O)(=O)c2ccc(C)cc2)cc2c(c1OC)C1=CC=CC1=CCC2.
What is the InChIKey of (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
The InChIKey is XWHLZONRQCGAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O5S/c1-15-10-12-18(13-11-15)29(24,25)28-20-14-17-8-4-6-16-7-5-9-19(16)21(17)23(27-3)22(20)26-2/h5-7,9-14H,4,8H2,1-3H3.
What are the key properties of (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate?
(9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate has a molecular weight of 410.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dimethoxy-5,6-dihydrobenzo[e]azulen-8-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 91553235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).