(6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate

C17H17BrO4S — CID 15654910

IUPAC(6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(Br)c2=O)cc1
InChIInChI=1S/C17H17BrO4S/c1-11(2)13-6-9-15(18)17(19)16(10-13)22-23(20,21)14-7-4-12(3)5-8-14/h4-11H,1-3H3
InChIKeyTTZWCFOYCRZMNY-UHFFFAOYSA-N
MW397.29 g/mol
LogP4.01
Rot. Bonds4

About (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate

(6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (PubChem CID 15654910) has the molecular formula C17H17BrO4S and a molecular weight of 397.29 g/mol. Its IUPAC name is (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
PubChem CID15654910
Molecular FormulaC17H17BrO4S
Molecular Weight397.29 g/mol
Exact Mass396.00
IUPAC Name(6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(Br)c2=O)cc1
InChIInChI=1S/C17H17BrO4S/c1-11(2)13-6-9-15(18)17(19)16(10-13)22-23(20,21)14-7-4-12(3)5-8-14/h4-11H,1-3H3
InChIKeyTTZWCFOYCRZMNY-UHFFFAOYSA-N
XLogP4.01
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 54.01
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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Related Compounds

Tropolone Tosylate
CID 562886
[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
(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
(2-Bromo-3,6-dioxocyclohexa-1,4-dien-1-yl) 4-methylbenzenesulfonate
CID 90921265
3-Bromo-2-oxopropyltosylate
CID 139057385
(2-Hydroxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene)oxidanium;4-methylbenzenesulfonate
CID 168341780
(2-Hydroxycyclohepta-2,4,6-trien-1-ylidene)oxidanium;4-methylbenzenesulfonate
CID 168341782
3-Isopropyl-6-methyl-7-oxo-1,3,5-cycloheptatrienyl p-toluenesulfonate
CID 622624
2,4,6-Trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl 4-methylbenzenesulfonate
CID 1727303
(3-Methyl-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 10613454

Frequently Asked Questions

What is the IUPAC name of (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate (CID 15654910) is (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C(C)C)ccc(Br)c2=O)cc1.
What is the InChIKey of (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
The InChIKey is TTZWCFOYCRZMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4S/c1-11(2)13-6-9-15(18)17(19)16(10-13)22-23(20,21)14-7-4-12(3)5-8-14/h4-11H,1-3H3.
What are the key properties of (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate?
(6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate has a molecular weight of 397.29 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 15654910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).