(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate

C10H12ClFO5S — CID 90166072

IUPAC(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate
SMILESCOc1cc(OC)c(Cl)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C10H12ClFO5S/c1-15-7-4-8(16-2)10(12)6(9(7)11)5-17-18(3,13)14/h4H,5H2,1-3H3
InChIKeyOFNQHOCNZNXJAS-UHFFFAOYSA-N
MW298.72 g/mol
LogP1.97
Rot. Bonds5

About (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate

(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate (PubChem CID 90166072) has the molecular formula C10H12ClFO5S and a molecular weight of 298.72 g/mol. Its IUPAC name is (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate
PubChem CID90166072
Molecular FormulaC10H12ClFO5S
Molecular Weight298.72 g/mol
Exact Mass298.01
IUPAC Name(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate
SMILESCOc1cc(OC)c(Cl)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C10H12ClFO5S/c1-15-7-4-8(16-2)10(12)6(9(7)11)5-17-18(3,13)14/h4H,5H2,1-3H3
InChIKeyOFNQHOCNZNXJAS-UHFFFAOYSA-N
XLogP1.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate?
The IUPAC name of (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate (CID 90166072) is (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate.
What is the SMILES notation for (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate?
The canonical SMILES for (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate is COc1cc(OC)c(Cl)c(COS(C)(=O)=O)c1F.
What is the InChIKey of (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate?
The InChIKey is OFNQHOCNZNXJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO5S/c1-15-7-4-8(16-2)10(12)6(9(7)11)5-17-18(3,13)14/h4H,5H2,1-3H3.
What are the key properties of (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate?
(2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate has a molecular weight of 298.72 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-3,5-dimethoxyphenyl)methyl methanesulfonate is sourced from PubChem (CID 90166072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).