(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate

C22H19FO4S — CID 1262511

IUPAC(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3ccccc3F)c2)cc1
InChIInChI=1S/C22H19FO4S/c1-16-9-11-20(12-10-16)28(25,26)15-17-5-4-7-18(13-17)22(24)27-14-19-6-2-3-8-21(19)23/h2-13H,14-15H2,1H3
InChIKeyQILLLNOYNGKWNX-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.47
Rot. Bonds6

About (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate

(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate (PubChem CID 1262511) has the molecular formula C22H19FO4S and a molecular weight of 398.46 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate
PubChem CID1262511
Molecular FormulaC22H19FO4S
Molecular Weight398.46 g/mol
Exact Mass398.10
IUPAC Name(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3ccccc3F)c2)cc1
InChIInChI=1S/C22H19FO4S/c1-16-9-11-20(12-10-16)28(25,26)15-17-5-4-7-18(13-17)22(24)27-14-19-6-2-3-8-21(19)23/h2-13H,14-15H2,1H3
InChIKeyQILLLNOYNGKWNX-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518876
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
(2-fluorophenyl)methyl 4-fluoro-3-methylbenzoate
CID 63283831
pyridin-2-ylmethyl 3-(benzenesulfonylmethyl)benzoate
CID 60562778
(2-fluorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753125
(5-bromothiophen-3-yl)methyl 3-(benzenesulfonylmethyl)benzoate
CID 60518908
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8633296
(2-fluorophenyl)methyl 3-cyanobenzoate
CID 2626137
3-[(4-methylphenyl)sulfonylmethyl]aniline
CID 43382291
1-ethyl-3-[[4-(4-methylphenyl)phenyl]sulfonylmethyl]benzene
CID 157421364
methyl 3-[(4-methylbenzoyl)oxymethyl]benzoate
CID 78759931
(2-fluorophenyl)methyl 3,5-dimethoxybenzoate
CID 23993945

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate?
The IUPAC name of (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate (CID 1262511) is (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate?
The canonical SMILES for (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate is Cc1ccc(S(=O)(=O)Cc2cccc(C(=O)OCc3ccccc3F)c2)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate?
The InChIKey is QILLLNOYNGKWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO4S/c1-16-9-11-20(12-10-16)28(25,26)15-17-5-4-7-18(13-17)22(24)27-14-19-6-2-3-8-21(19)23/h2-13H,14-15H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate?
(2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate has a molecular weight of 398.46 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 3-[(4-methylphenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 1262511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).