[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate

C18H16FNO5S2 — CID 59634624

IUPAC[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc2c(F)cccc2cc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H16FNO5S2/c1-26(21,22)17-9-4-3-7-13(17)14-10-12-6-5-8-15(19)18(12)20-16(14)11-25-27(2,23)24/h3-10H,11H2,1-2H3
InChIKeyKRIMPTFUIXIEFL-UHFFFAOYSA-N
MW409.46 g/mol
LogP2.92
Rot. Bonds5

About [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate

[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate (PubChem CID 59634624) has the molecular formula C18H16FNO5S2 and a molecular weight of 409.46 g/mol. Its IUPAC name is [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate
PubChem CID59634624
Molecular FormulaC18H16FNO5S2
Molecular Weight409.46 g/mol
Exact Mass409.05
IUPAC Name[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nc2c(F)cccc2cc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C18H16FNO5S2/c1-26(21,22)17-9-4-3-7-13(17)14-10-12-6-5-8-15(19)18(12)20-16(14)11-25-27(2,23)24/h3-10H,11H2,1-2H3
InChIKeyKRIMPTFUIXIEFL-UHFFFAOYSA-N
XLogP2.92
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate?
The IUPAC name of [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate (CID 59634624) is [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate.
What is the SMILES notation for [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate?
The canonical SMILES for [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate is CS(=O)(=O)OCc1nc2c(F)cccc2cc1-c1ccccc1S(C)(=O)=O.
What is the InChIKey of [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate?
The InChIKey is KRIMPTFUIXIEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FNO5S2/c1-26(21,22)17-9-4-3-7-13(17)14-10-12-6-5-8-15(19)18(12)20-16(14)11-25-27(2,23)24/h3-10H,11H2,1-2H3.
What are the key properties of [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate?
[8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate has a molecular weight of 409.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-fluoro-3-(2-methylsulfonylphenyl)quinolin-2-yl]methyl methanesulfonate is sourced from PubChem (CID 59634624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).