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

C14H12O5S — CID 101078204

IUPAC(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
SMILESCOc1ccccc(OS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H12O5S/c1-18-12-9-5-6-10-13(14(12)15)19-20(16,17)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyKWRLFFXGEFANLT-UHFFFAOYSA-N
MW292.31 g/mol
LogP1.82
Rot. Bonds4

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

(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate (PubChem CID 101078204) has the molecular formula C14H12O5S and a molecular weight of 292.31 g/mol. Its IUPAC name is (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate.

Molecular Properties

Compound Name(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
PubChem CID101078204
Molecular FormulaC14H12O5S
Molecular Weight292.31 g/mol
Exact Mass292.04
IUPAC Name(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate
SMILESCOc1ccccc(OS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C14H12O5S/c1-18-12-9-5-6-10-13(14(12)15)19-20(16,17)11-7-3-2-4-8-11/h2-10H,1H3
InChIKeyKWRLFFXGEFANLT-UHFFFAOYSA-N
XLogP1.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.82
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) 4-methylbenzenesulfonate
CID 101078205
(2-chlorophenyl) benzenesulfonate
CID 21122233
(2-tert-butylphenyl) benzenesulfonate
CID 87462365
(2-cyano-6-methoxyphenyl) benzenesulfonate
CID 91680043
(9,10-dioxoanthracen-1-yl) benzenesulfonate
CID 14493643
(2-propylphenyl) benzenesulfonate
CID 19966677
[2-[2-(2-iodo-4,5-dimethoxyphenyl)-2-oxoethyl]phenyl] benzenesulfonate
CID 10918548
[2-(1-oxopropan-2-yl)phenyl] benzenesulfonate
CID 23034183
[4-(2-bromoacetyl)-2-methoxyphenyl] benzenesulfonate
CID 56994030
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
(2-pentylphenyl) benzenesulfonate
CID 88574492
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
CID 7574268

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate?
The IUPAC name of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate (CID 101078204) is (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate.
What is the SMILES notation for (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate?
The canonical SMILES for (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate is COc1ccccc(OS(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate?
The InChIKey is KWRLFFXGEFANLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5S/c1-18-12-9-5-6-10-13(14(12)15)19-20(16,17)11-7-3-2-4-8-11/h2-10H,1H3.
What are the key properties of (6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate?
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) benzenesulfonate has a molecular weight of 292.31 g/mol, XLogP of 1.82, 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) benzenesulfonate is sourced from PubChem (CID 101078204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).