(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate

C13H9BrO5S — CID 90921265

IUPAC(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C(Br)C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H9BrO5S/c1-8-2-4-9(5-3-8)20(17,18)19-13-11(16)7-6-10(15)12(13)14/h2-7H,1H3
InChIKeyDJUPESUTRALCKU-UHFFFAOYSA-N
MW357.18 g/mol
LogP2.01
Rot. Bonds3

About (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate

(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate (PubChem CID 90921265) has the molecular formula C13H9BrO5S and a molecular weight of 357.18 g/mol. Its IUPAC name is (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate
PubChem CID90921265
Molecular FormulaC13H9BrO5S
Molecular Weight357.18 g/mol
Exact Mass355.94
IUPAC Name(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2=C(Br)C(=O)C=CC2=O)cc1
InChIInChI=1S/C13H9BrO5S/c1-8-2-4-9(5-3-8)20(17,18)19-13-11(16)7-6-10(15)12(13)14/h2-7H,1H3
InChIKeyDJUPESUTRALCKU-UHFFFAOYSA-N
XLogP2.01
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Tropolone Tosylate
CID 562886
2-methyl-4-oxo-4H-pyran-3-yl 4-methylbenzene-1-sulfonate
CID 3721036
[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
[(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
[(Z)-4,4-difluoro-3-oxo-1-phenylbut-1-en-2-yl] 4-methylbenzenesulfonate
CID 15261507
[(3Z,5E)-1,1-difluoro-2-oxohepta-3,5-dien-3-yl] 4-methylbenzenesulfonate
CID 15261518
(7-Oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 12463523
[(E)-2-oxo-4-phenylbut-3-enyl] 4-methylbenzenesulfonate
CID 46938764
3-Bromo-2-oxopropyltosylate
CID 139057385

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate (CID 90921265) is (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2=C(Br)C(=O)C=CC2=O)cc1.
What is the InChIKey of (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate?
The InChIKey is DJUPESUTRALCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrO5S/c1-8-2-4-9(5-3-8)20(17,18)19-13-11(16)7-6-10(15)12(13)14/h2-7H,1H3.
What are the key properties of (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate?
(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate has a molecular weight of 357.18 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 90921265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).