[5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate

C15H17BrO5S — CID 10937984

IUPAC[5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate
SMILESCc1cc(CC2(C)C(=O)CCC2=O)c(Br)cc1OS(C)(=O)=O
InChIInChI=1S/C15H17BrO5S/c1-9-6-10(8-15(2)13(17)4-5-14(15)18)11(16)7-12(9)21-22(3,19)20/h6-7H,4-5,8H2,1-3H3
InChIKeyVWVIOTPWPYYGAR-UHFFFAOYSA-N
MW389.27 g/mol
LogP2.58
Rot. Bonds4

About [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate

[5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate (PubChem CID 10937984) has the molecular formula C15H17BrO5S and a molecular weight of 389.27 g/mol. Its IUPAC name is [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate
PubChem CID10937984
Molecular FormulaC15H17BrO5S
Molecular Weight389.27 g/mol
Exact Mass388.00
IUPAC Name[5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate
SMILESCc1cc(CC2(C)C(=O)CCC2=O)c(Br)cc1OS(C)(=O)=O
InChIInChI=1S/C15H17BrO5S/c1-9-6-10(8-15(2)13(17)4-5-14(15)18)11(16)7-12(9)21-22(3,19)20/h6-7H,4-5,8H2,1-3H3
InChIKeyVWVIOTPWPYYGAR-UHFFFAOYSA-N
XLogP2.58
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate?
The IUPAC name of [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate (CID 10937984) is [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate.
What is the SMILES notation for [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate?
The canonical SMILES for [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate is Cc1cc(CC2(C)C(=O)CCC2=O)c(Br)cc1OS(C)(=O)=O.
What is the InChIKey of [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate?
The InChIKey is VWVIOTPWPYYGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO5S/c1-9-6-10(8-15(2)13(17)4-5-14(15)18)11(16)7-12(9)21-22(3,19)20/h6-7H,4-5,8H2,1-3H3.
What are the key properties of [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate?
[5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate has a molecular weight of 389.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-methyl-4-[(1-methyl-2,5-dioxocyclopentyl)methyl]phenyl] methanesulfonate is sourced from PubChem (CID 10937984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).