[4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate

C21H18O7S2 — CID 10895577

IUPAC[4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(=O)cc2)cc1
InChIInChI=1S/C21H18O7S2/c1-15-3-9-18(10-4-15)29(23,24)27-17-7-13-20(22)21(14-8-17)28-30(25,26)19-11-5-16(2)6-12-19/h3-14H,1-2H3
InChIKeyUQAPHTJIBDVZEX-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.20
Rot. Bonds6

About [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate

[4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate (PubChem CID 10895577) has the molecular formula C21H18O7S2 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
PubChem CID10895577
Molecular FormulaC21H18O7S2
Molecular Weight446.50 g/mol
Exact Mass446.05
IUPAC Name[4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(=O)cc2)cc1
InChIInChI=1S/C21H18O7S2/c1-15-3-9-18(10-4-15)29(23,24)27-17-7-13-20(22)21(14-8-17)28-30(25,26)19-11-5-16(2)6-12-19/h3-14H,1-2H3
InChIKeyUQAPHTJIBDVZEX-UHFFFAOYSA-N
XLogP3.20
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tropolone Tosylate
CID 562886
2,3-Dihydroxy-6-methyl-5-(4-phenylphenyl)sulfonylcyclohepta-2,4,6-trien-1-one
CID 132051012
2-methyl-4-oxo-4H-pyran-3-yl 4-methylbenzene-1-sulfonate
CID 3721036
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
(e)-1,4-Ditosyloxy-2-butene
CID 18320921
[(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
CID 10571175
[(3Z,5E)-1,1,1-trifluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 10644433
[(3Z,5E)-1,1-difluoro-2-oxo-6-phenylhexa-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 10981733
[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
CID 15261507
[(Z)-4,4-difluoro-1-(4-methylphenyl)-3-oxobut-1-en-2-yl] 4-methylbenzenesulfonate
CID 15261509
[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 15261518

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate (CID 10895577) is [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(OS(=O)(=O)c3ccc(C)cc3)c(=O)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate?
The InChIKey is UQAPHTJIBDVZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O7S2/c1-15-3-9-18(10-4-15)29(23,24)27-17-7-13-20(22)21(14-8-17)28-30(25,26)19-11-5-16(2)6-12-19/h3-14H,1-2H3.
What are the key properties of [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate?
[4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate has a molecular weight of 446.50 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)sulfonyloxy-5-oxocyclohepta-1,3,6-trien-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10895577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).