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

C15H14O4S — CID 10613454

IUPAC(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)cccc2=O)cc1
InChIInChI=1S/C15H14O4S/c1-11-6-8-13(9-7-11)20(17,18)19-15-10-12(2)4-3-5-14(15)16/h3-10H,1-2H3
InChIKeyATBVRLLGVYVQAQ-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.43
Rot. Bonds3

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

(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (PubChem CID 10613454) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
PubChem CID10613454
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)cccc2=O)cc1
InChIInChI=1S/C15H14O4S/c1-11-6-8-13(9-7-11)20(17,18)19-15-10-12(2)4-3-5-14(15)16/h3-10H,1-2H3
InChIKeyATBVRLLGVYVQAQ-UHFFFAOYSA-N
XLogP2.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate with MolForge

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Related Compounds

Tropolone Tosylate
CID 562886
2-methoxy-5-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
CID 145952113
1-[(4-Methylbenzenesulfonyl)oxy]propan-2-one
CID 12249297
2-methoxy-6-[(S)-(4-methylphenyl)sulfinyl]cyclohexa-2,5-diene-1,4-dione
CID 11219610
(4-Methylphenyl)sulfonyl acetate
CID 292480
2-methyl-4-oxo-4H-pyran-3-yl 4-methylbenzene-1-sulfonate
CID 3721036
(3-Methoxy-2-oxopropyl) 4-methylbenzenesulfonate
CID 15889793
[4-(4-Methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
CID 10895577
2,4,6-Cycloheptatrien-1-one, 4-[[(4-methylphenyl)sulfonyl]oxy]-
CID 11129549
(6-Bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 15654910
2,4-Pentanedione, 3-[[(4-methylphenyl)sulfonyl]oxy]-
CID 9878550
1-[(4-Methylbenzenesulfonyl)oxy]butan-2-one
CID 10752676

Frequently Asked Questions

What is the IUPAC name of (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (CID 10613454) is (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)cccc2=O)cc1.
What is the InChIKey of (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The InChIKey is ATBVRLLGVYVQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-11-6-8-13(9-7-11)20(17,18)19-15-10-12(2)4-3-5-14(15)16/h3-10H,1-2H3.
What are the key properties of (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
(3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate has a molecular weight of 290.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 10613454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).