(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

C22H16FNO3S — CID 7832652

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCOc1ccc(COC(=O)c2ccccc2Sc2ccccc2C#N)cc1F
InChIInChI=1S/C22H16FNO3S/c1-26-19-11-10-15(12-18(19)23)14-27-22(25)17-7-3-5-9-21(17)28-20-8-4-2-6-16(20)13-24/h2-12H,14H2,1H3
InChIKeyIVWGGZYTVZXWSG-UHFFFAOYSA-N
MW393.44 g/mol
LogP5.21
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate

(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 7832652) has the molecular formula C22H16FNO3S and a molecular weight of 393.44 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID7832652
Molecular FormulaC22H16FNO3S
Molecular Weight393.44 g/mol
Exact Mass393.08
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate
SMILESCOc1ccc(COC(=O)c2ccccc2Sc2ccccc2C#N)cc1F
InChIInChI=1S/C22H16FNO3S/c1-26-19-11-10-15(12-18(19)23)14-27-22(25)17-7-3-5-9-21(17)28-20-8-4-2-6-16(20)13-24/h2-12H,14H2,1H3
InChIKeyIVWGGZYTVZXWSG-UHFFFAOYSA-N
XLogP5.21
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
(3-fluoro-4-methoxyphenyl)methyl 2-amino-3-chlorobenzoate
CID 115279805
(3-fluoro-4-methoxyphenyl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 7738777
[4-(2-cyanophenyl)phenyl]methyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 46511422
(3-fluoro-4-methoxyphenyl)methyl 3-hydroxybenzoate
CID 2627760
[2-(diethylamino)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2570877
(3-fluoro-4-methoxyphenyl)methyl 2-amino-4-chlorobenzoate
CID 60643048
(3-methoxy-4-propoxyphenyl)methyl 2-fluorobenzoate
CID 78837283
(3-fluoro-4-methoxyphenyl)methyl 4-phenylmethoxybenzoate
CID 7221984

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate (CID 7832652) is (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is COc1ccc(COC(=O)c2ccccc2Sc2ccccc2C#N)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is IVWGGZYTVZXWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO3S/c1-26-19-11-10-15(12-18(19)23)14-27-22(25)17-7-3-5-9-21(17)28-20-8-4-2-6-16(20)13-24/h2-12H,14H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate?
(3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 393.44 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 7832652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).