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

C14H12O4S — CID 11129549

IUPAC(5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(=O)cc2)cc1
InChIInChI=1S/C14H12O4S/c1-11-5-9-14(10-6-11)19(16,17)18-13-4-2-3-12(15)7-8-13/h2-10H,1H3
InChIKeyCZDQLBKGJBDREW-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.12
Rot. Bonds3

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

(5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate (PubChem CID 11129549) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate
PubChem CID11129549
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name(5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(=O)cc2)cc1
InChIInChI=1S/C14H12O4S/c1-11-5-9-14(10-6-11)19(16,17)18-13-4-2-3-12(15)7-8-13/h2-10H,1H3
InChIKeyCZDQLBKGJBDREW-UHFFFAOYSA-N
XLogP2.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate (CID 11129549) is (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(=O)cc2)cc1.
What is the InChIKey of (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate?
The InChIKey is CZDQLBKGJBDREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-11-5-9-14(10-6-11)19(16,17)18-13-4-2-3-12(15)7-8-13/h2-10H,1H3.
What are the key properties of (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate?
(5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate has a molecular weight of 276.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxocyclohepta-1,3,6-trien-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 11129549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).