(2-fluorophenyl)methyl 4-methylsulfanylbenzoate

C15H13FO2S — CID 91704472

IUPAC(2-fluorophenyl)methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C15H13FO2S/c1-19-13-8-6-11(7-9-13)15(17)18-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3
InChIKeyQAPIEUYRPAFCBN-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.90
Rot. Bonds4

About (2-fluorophenyl)methyl 4-methylsulfanylbenzoate

(2-fluorophenyl)methyl 4-methylsulfanylbenzoate (PubChem CID 91704472) has the molecular formula C15H13FO2S and a molecular weight of 276.33 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-methylsulfanylbenzoate
PubChem CID91704472
Molecular FormulaC15H13FO2S
Molecular Weight276.33 g/mol
Exact Mass276.06
IUPAC Name(2-fluorophenyl)methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2ccccc2F)cc1
InChIInChI=1S/C15H13FO2S/c1-19-13-8-6-11(7-9-13)15(17)18-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3
InChIKeyQAPIEUYRPAFCBN-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

MF-tricyclic
CID 127923
Methyl 4-sulfanylbenzoate
CID 237573
4-(Phenylthio)benzoic acid
CID 238598
Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
Benzoic acid, 4-fluoro-, ethyl ester
CID 67976
Benzoic acid, 2-fluoro-, ethyl ester
CID 67953
Methyl 4-(methylthio)benzoate
CID 123201
Benzoic acid, 3-fluoro-, ethyl ester
CID 67975
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
Mls002667962
CID 245826
4H-3,1-Benzoxathiin-4-one
CID 245821

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-methylsulfanylbenzoate?
The IUPAC name of (2-fluorophenyl)methyl 4-methylsulfanylbenzoate (CID 91704472) is (2-fluorophenyl)methyl 4-methylsulfanylbenzoate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-methylsulfanylbenzoate?
The canonical SMILES for (2-fluorophenyl)methyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCc2ccccc2F)cc1.
What is the InChIKey of (2-fluorophenyl)methyl 4-methylsulfanylbenzoate?
The InChIKey is QAPIEUYRPAFCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2S/c1-19-13-8-6-11(7-9-13)15(17)18-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 4-methylsulfanylbenzoate?
(2-fluorophenyl)methyl 4-methylsulfanylbenzoate has a molecular weight of 276.33 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 91704472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).