(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate

C15H14O5S — CID 101078205

IUPAC(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCOc1ccccc(OS(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C15H14O5S/c1-11-7-9-12(10-8-11)21(17,18)20-14-6-4-3-5-13(19-2)15(14)16/h3-10H,1-2H3
InChIKeyZHVDMTYJMKGUSE-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.13
Rot. Bonds4

About (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate

(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (PubChem CID 101078205) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
PubChem CID101078205
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCOc1ccccc(OS(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C15H14O5S/c1-11-7-9-12(10-8-11)21(17,18)20-14-6-4-3-5-13(19-2)15(14)16/h3-10H,1-2H3
InChIKeyZHVDMTYJMKGUSE-UHFFFAOYSA-N
XLogP2.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.13
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

(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
CID 101078204
N-(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)-N,4-dimethylbenzenesulfonamide
CID 12557676
(2-phenylsulfanylphenyl) 4-methylbenzenesulfonate
CID 15353627
(2-butan-2-ylphenyl) 4-methylbenzenesulfonate
CID 23034176
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[2-[1-(dimethylamino)ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034325
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
[2-[phenyl(sulfanyl)methyl]phenyl] 4-methylbenzenesulfonate
CID 20540106
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269
[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (CID 101078205) is (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is COc1ccccc(OS(=O)(=O)c2ccc(C)cc2)c1=O.
What is the InChIKey of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The InChIKey is ZHVDMTYJMKGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-11-7-9-12(10-8-11)21(17,18)20-14-6-4-3-5-13(19-2)15(14)16/h3-10H,1-2H3.
What are the key properties of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate has a molecular weight of 306.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 101078205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).