(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate

C19H19FO3S2 — CID 8595409

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(C3SCCCS3)cc2)cc1F
InChIInChI=1S/C19H19FO3S2/c1-22-17-8-3-13(11-16(17)20)12-23-18(21)14-4-6-15(7-5-14)19-24-9-2-10-25-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeyRQVZNCYHCCIUCW-UHFFFAOYSA-N
MW378.49 g/mol
LogP5.06
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate

(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate (PubChem CID 8595409) has the molecular formula C19H19FO3S2 and a molecular weight of 378.49 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate
PubChem CID8595409
Molecular FormulaC19H19FO3S2
Molecular Weight378.49 g/mol
Exact Mass378.08
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(C3SCCCS3)cc2)cc1F
InChIInChI=1S/C19H19FO3S2/c1-22-17-8-3-13(11-16(17)20)12-23-18(21)14-4-6-15(7-5-14)19-24-9-2-10-25-19/h3-8,11,19H,2,9-10,12H2,1H3
InChIKeyRQVZNCYHCCIUCW-UHFFFAOYSA-N
XLogP5.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.49
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate (CID 8595409) is (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate is COc1ccc(COC(=O)c2ccc(C3SCCCS3)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate?
The InChIKey is RQVZNCYHCCIUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO3S2/c1-22-17-8-3-13(11-16(17)20)12-23-18(21)14-4-6-15(7-5-14)19-24-9-2-10-25-19/h3-8,11,19H,2,9-10,12H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithian-2-yl)benzoate has a molecular weight of 378.49 g/mol, XLogP of 5.06, 5 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 4-(1,3-dithian-2-yl)benzoate is sourced from PubChem (CID 8595409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).