(5-bromo-2-chlorophenyl)methyl methanesulfonate

C8H8BrClO3S — CID 58468237

IUPAC(5-bromo-2-chlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)ccc1Cl
InChIInChI=1S/C8H8BrClO3S/c1-14(11,12)13-5-6-4-7(9)2-3-8(6)10/h2-4H,5H2,1H3
InChIKeyPQSAPINWQVFCSQ-UHFFFAOYSA-N
MW299.57 g/mol
LogP2.58
Rot. Bonds3

About (5-bromo-2-chlorophenyl)methyl methanesulfonate

(5-bromo-2-chlorophenyl)methyl methanesulfonate (PubChem CID 58468237) has the molecular formula C8H8BrClO3S and a molecular weight of 299.57 g/mol. Its IUPAC name is (5-bromo-2-chlorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(5-bromo-2-chlorophenyl)methyl methanesulfonate
PubChem CID58468237
Molecular FormulaC8H8BrClO3S
Molecular Weight299.57 g/mol
Exact Mass297.91
IUPAC Name(5-bromo-2-chlorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(Br)ccc1Cl
InChIInChI=1S/C8H8BrClO3S/c1-14(11,12)13-5-6-4-7(9)2-3-8(6)10/h2-4H,5H2,1H3
InChIKeyPQSAPINWQVFCSQ-UHFFFAOYSA-N
XLogP2.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.57
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-chlorophenyl)methyl methanesulfonate?
The IUPAC name of (5-bromo-2-chlorophenyl)methyl methanesulfonate (CID 58468237) is (5-bromo-2-chlorophenyl)methyl methanesulfonate.
What is the SMILES notation for (5-bromo-2-chlorophenyl)methyl methanesulfonate?
The canonical SMILES for (5-bromo-2-chlorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(Br)ccc1Cl.
What is the InChIKey of (5-bromo-2-chlorophenyl)methyl methanesulfonate?
The InChIKey is PQSAPINWQVFCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrClO3S/c1-14(11,12)13-5-6-4-7(9)2-3-8(6)10/h2-4H,5H2,1H3.
What are the key properties of (5-bromo-2-chlorophenyl)methyl methanesulfonate?
(5-bromo-2-chlorophenyl)methyl methanesulfonate has a molecular weight of 299.57 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-chlorophenyl)methyl methanesulfonate is sourced from PubChem (CID 58468237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).