(2,4-dichloro-5-fluorophenyl)methyl methanesulfonate

C8H7Cl2FO3S — CID 22387893

IUPAC(2,4-dichloro-5-fluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2FO3S/c1-15(12,13)14-4-5-2-8(11)7(10)3-6(5)9/h2-3H,4H2,1H3
InChIKeyJQCGHFMQPWPYMM-UHFFFAOYSA-N
MW273.11 g/mol
LogP2.61
Rot. Bonds3

About (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate

(2,4-dichloro-5-fluorophenyl)methyl methanesulfonate (PubChem CID 22387893) has the molecular formula C8H7Cl2FO3S and a molecular weight of 273.11 g/mol. Its IUPAC name is (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2,4-dichloro-5-fluorophenyl)methyl methanesulfonate
PubChem CID22387893
Molecular FormulaC8H7Cl2FO3S
Molecular Weight273.11 g/mol
Exact Mass271.95
IUPAC Name(2,4-dichloro-5-fluorophenyl)methyl methanesulfonate
SMILESCS(=O)(=O)OCc1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C8H7Cl2FO3S/c1-15(12,13)14-4-5-2-8(11)7(10)3-6(5)9/h2-3H,4H2,1H3
InChIKeyJQCGHFMQPWPYMM-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.11
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate?
The IUPAC name of (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate (CID 22387893) is (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate.
What is the SMILES notation for (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate?
The canonical SMILES for (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate is CS(=O)(=O)OCc1cc(F)c(Cl)cc1Cl.
What is the InChIKey of (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate?
The InChIKey is JQCGHFMQPWPYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2FO3S/c1-15(12,13)14-4-5-2-8(11)7(10)3-6(5)9/h2-3H,4H2,1H3.
What are the key properties of (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate?
(2,4-dichloro-5-fluorophenyl)methyl methanesulfonate has a molecular weight of 273.11 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-5-fluorophenyl)methyl methanesulfonate is sourced from PubChem (CID 22387893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).