(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate

C9H10BrFO4S — CID 165130854

IUPAC(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
SMILESCOc1ccc(Br)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C9H10BrFO4S/c1-14-8-4-3-7(10)6(9(8)11)5-15-16(2,12)13/h3-4H,5H2,1-2H3
InChIKeyULFJMCKSJFPYLJ-UHFFFAOYSA-N
MW313.14 g/mol
LogP2.07
Rot. Bonds4

About (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate

(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate (PubChem CID 165130854) has the molecular formula C9H10BrFO4S and a molecular weight of 313.14 g/mol. Its IUPAC name is (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate.

Molecular Properties

Compound Name(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
PubChem CID165130854
Molecular FormulaC9H10BrFO4S
Molecular Weight313.14 g/mol
Exact Mass311.95
IUPAC Name(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate
SMILESCOc1ccc(Br)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C9H10BrFO4S/c1-14-8-4-3-7(10)6(9(8)11)5-15-16(2,12)13/h3-4H,5H2,1-2H3
InChIKeyULFJMCKSJFPYLJ-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 52.07
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

(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
(2,4,6-trimethoxyphenyl)methyl methanesulfonate
CID 102620850
sodium;2-(6-bromo-2-fluoro-3-methoxyphenyl)acetonitrile;cyanide
CID 175978714
[2-(difluoromethyl)-6-methoxyphenyl]methyl methanesulfonate
CID 177323170
(3,4-difluoro-5-methoxyphenyl)methyl methanesulfonate
CID 118962022
(2,5-dimethoxyphenyl)methyl methanesulfonate;ethane
CID 90981417
(2-bromo-6-fluoro-3-methylphenyl)methyl methanesulfonate
CID 130056284
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
6-bromo-2-fluoro-3-methoxybenzenethiol
CID 171005747
(4-bromo-3-fluoro-2-methylphenyl)methanamine;(4-bromo-3-fluoro-2-methylphenyl)methyl methanesulfonate
CID 157078024
[5-(2-cyanopropan-2-yl)-2-methoxyphenyl]methyl methanesulfonate
CID 118484664
1-(6-bromo-2-fluoro-3-methoxyphenyl)-2,2-difluoroethanone
CID 164894872

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate?
The IUPAC name of (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate (CID 165130854) is (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate.
What is the SMILES notation for (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate?
The canonical SMILES for (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate is COc1ccc(Br)c(COS(C)(=O)=O)c1F.
What is the InChIKey of (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate?
The InChIKey is ULFJMCKSJFPYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO4S/c1-14-8-4-3-7(10)6(9(8)11)5-15-16(2,12)13/h3-4H,5H2,1-2H3.
What are the key properties of (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate?
(6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate has a molecular weight of 313.14 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-fluoro-3-methoxyphenyl)methyl methanesulfonate is sourced from PubChem (CID 165130854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).