(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate

C9H10F2O4S — CID 118962022

IUPAC(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
SMILESCOc1cc(COS(C)(=O)=O)cc(F)c1F
InChIInChI=1S/C9H10F2O4S/c1-14-8-4-6(3-7(10)9(8)11)5-15-16(2,12)13/h3-4H,5H2,1-2H3
InChIKeyNCPQNBGPIYNGJC-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.45
Rot. Bonds4

About (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate

(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate (PubChem CID 118962022) has the molecular formula C9H10F2O4S and a molecular weight of 252.24 g/mol. Its IUPAC name is (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
PubChem CID118962022
Molecular FormulaC9H10F2O4S
Molecular Weight252.24 g/mol
Exact Mass252.03
IUPAC Name(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
SMILESCOc1cc(COS(C)(=O)=O)cc(F)c1F
InChIInChI=1S/C9H10F2O4S/c1-14-8-4-6(3-7(10)9(8)11)5-15-16(2,12)13/h3-4H,5H2,1-2H3
InChIKeyNCPQNBGPIYNGJC-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4,5-trifluorophenyl)methyl methanesulfonate
CID 102620887
(4-bromo-3,5-difluorophenyl)methyl methanesulfonate
CID 87167412
(3,4-difluoro-5-methoxyphenyl)methanesulfonyl chloride
CID 84805414
5-(chloromethyl)-1,2-difluoro-3-methoxybenzene
CID 130938766
(3,4-difluoro-5-methoxyphenyl) methanesulfonate
CID 88541920
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
O-[(3-fluoro-5-methoxy-4-methylsulfonylphenyl)methyl]hydroxylamine
CID 117375508
(2,4,6-trimethoxyphenyl)methyl methanesulfonate
CID 102620850
(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 165130854
(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417
(5-ethyl-2-fluorophenyl)methyl methanesulfonate
CID 130132959
(2,3-difluorophenyl)methyl methanesulfonate
CID 102620759

Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate?
The IUPAC name of (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate (CID 118962022) is (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate.
What is the SMILES notation for (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate?
The canonical SMILES for (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate is COc1cc(COS(C)(=O)=O)cc(F)c1F.
What is the InChIKey of (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate?
The InChIKey is NCPQNBGPIYNGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2O4S/c1-14-8-4-6(3-7(10)9(8)11)5-15-16(2,12)13/h3-4H,5H2,1-2H3.
What are the key properties of (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate?
(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate has a molecular weight of 252.24 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate is sourced from PubChem (CID 118962022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).