(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate

C16H15FO4S — CID 7753125

IUPAC(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C16H15FO4S/c1-22(19,20)11-12-6-8-13(9-7-12)16(18)21-10-14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3
InChIKeySLTIJETYPCLSEP-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.73
Rot. Bonds5

About (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate

(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate (PubChem CID 7753125) has the molecular formula C16H15FO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
PubChem CID7753125
Molecular FormulaC16H15FO4S
Molecular Weight322.36 g/mol
Exact Mass322.07
IUPAC Name(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
SMILESCS(=O)(=O)Cc1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C16H15FO4S/c1-22(19,20)11-12-6-8-13(9-7-12)16(18)21-10-14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3
InChIKeySLTIJETYPCLSEP-UHFFFAOYSA-N
XLogP2.73
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl 4-(2-aminoethyl)benzoate
CID 63933039
(2-nitrophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 41238319
(2-fluorophenyl)methyl 4-(acetamidomethyl)benzoate
CID 32887884
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
(3-fluoro-4-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7752969
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
(2-fluorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 63283831
2-phenylethyl 4-(methylsulfonylmethyl)benzoate
CID 78776770
4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740361
[2-(4-fluorophenyl)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753150
(3-methoxyphenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 42404752
(3-methyl-1,2-oxazol-5-yl)methyl 4-(methylsulfonylmethyl)benzoate
CID 31801590

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate (CID 7753125) is (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate is CS(=O)(=O)Cc1ccc(C(=O)OCc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
The InChIKey is SLTIJETYPCLSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO4S/c1-22(19,20)11-12-6-8-13(9-7-12)16(18)21-10-14-4-2-3-5-15(14)17/h2-9H,10-11H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate?
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate has a molecular weight of 322.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 7753125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).