(2-fluorophenyl)methyl 4-methylsulfonylbenzoate

C15H13FO4S — CID 2467717

IUPAC(2-fluorophenyl)methyl 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C15H13FO4S/c1-21(18,19)13-8-6-11(7-9-13)15(17)20-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3
InChIKeyMGCLFFJJFJMZGX-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.59
Rot. Bonds4

About (2-fluorophenyl)methyl 4-methylsulfonylbenzoate

(2-fluorophenyl)methyl 4-methylsulfonylbenzoate (PubChem CID 2467717) has the molecular formula C15H13FO4S and a molecular weight of 308.33 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-methylsulfonylbenzoate
PubChem CID2467717
Molecular FormulaC15H13FO4S
Molecular Weight308.33 g/mol
Exact Mass308.05
IUPAC Name(2-fluorophenyl)methyl 4-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C15H13FO4S/c1-21(18,19)13-8-6-11(7-9-13)15(17)20-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3
InChIKeyMGCLFFJJFJMZGX-UHFFFAOYSA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-methylsulfonylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-methylsulfonylbenzoate (CID 2467717) is (2-fluorophenyl)methyl 4-methylsulfonylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-methylsulfonylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-methylsulfonylbenzoate is CS(=O)(=O)c1ccc(C(=O)OCc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 4-methylsulfonylbenzoate?
The InChIKey is MGCLFFJJFJMZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO4S/c1-21(18,19)13-8-6-11(7-9-13)15(17)20-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 4-methylsulfonylbenzoate?
(2-fluorophenyl)methyl 4-methylsulfonylbenzoate has a molecular weight of 308.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-methylsulfonylbenzoate is sourced from PubChem (CID 2467717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).