[4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate

C9H10Br2O6S2 — CID 87367204

IUPAC[4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(Br)c(CBr)cc1OS(C)(=O)=O
InChIInChI=1S/C9H10Br2O6S2/c1-18(12,13)16-8-3-6(5-10)7(11)4-9(8)17-19(2,14)15/h3-4H,5H2,1-2H3
InChIKeyXLSBCAGUHLAZKL-UHFFFAOYSA-N
MW438.12 g/mol
LogP2.02
Rot. Bonds5

About [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate

[4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate (PubChem CID 87367204) has the molecular formula C9H10Br2O6S2 and a molecular weight of 438.12 g/mol. Its IUPAC name is [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate
PubChem CID87367204
Molecular FormulaC9H10Br2O6S2
Molecular Weight438.12 g/mol
Exact Mass435.83
IUPAC Name[4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cc(Br)c(CBr)cc1OS(C)(=O)=O
InChIInChI=1S/C9H10Br2O6S2/c1-18(12,13)16-8-3-6(5-10)7(11)4-9(8)17-19(2,14)15/h3-4H,5H2,1-2H3
InChIKeyXLSBCAGUHLAZKL-UHFFFAOYSA-N
XLogP2.02
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.12
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate?
The IUPAC name of [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate (CID 87367204) is [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate.
What is the SMILES notation for [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate?
The canonical SMILES for [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate is CS(=O)(=O)Oc1cc(Br)c(CBr)cc1OS(C)(=O)=O.
What is the InChIKey of [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate?
The InChIKey is XLSBCAGUHLAZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O6S2/c1-18(12,13)16-8-3-6(5-10)7(11)4-9(8)17-19(2,14)15/h3-4H,5H2,1-2H3.
What are the key properties of [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate?
[4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate has a molecular weight of 438.12 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-5-(bromomethyl)-2-methylsulfonyloxyphenyl] methanesulfonate is sourced from PubChem (CID 87367204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).