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

C18H17FO3S2 — CID 7744318

IUPAC(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(C3SCCS3)cc2)cc1F
InChIInChI=1S/C18H17FO3S2/c1-21-16-7-2-12(10-15(16)19)11-22-17(20)13-3-5-14(6-4-13)18-23-8-9-24-18/h2-7,10,18H,8-9,11H2,1H3
InChIKeyZERNUGORKOWURZ-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.67
Rot. Bonds5

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

(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744318) has the molecular formula C18H17FO3S2 and a molecular weight of 364.46 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744318
Molecular FormulaC18H17FO3S2
Molecular Weight364.46 g/mol
Exact Mass364.06
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
SMILESCOc1ccc(COC(=O)c2ccc(C3SCCS3)cc2)cc1F
InChIInChI=1S/C18H17FO3S2/c1-21-16-7-2-12(10-15(16)19)11-22-17(20)13-3-5-14(6-4-13)18-23-8-9-24-18/h2-7,10,18H,8-9,11H2,1H3
InChIKeyZERNUGORKOWURZ-UHFFFAOYSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[[2-(4-methoxyphenyl)acetyl]oxymethyl]phenyl]propanoic acid
CID 25095234
Dithiolan-4-yl 4-[6-(4-methoxybenzoyl)oxyhex-1-ynyl]benzoate
CID 118729111
Ethyl 4-((4-methylbenzyl)oxy)benzoate
CID 12398516
2-[2-(4-Fluorophenyl)ethylsulfanyl]-3-[4-[(4-methylsulfonyloxyphenyl)methoxycarbonyl]phenyl]propanoic acid
CID 25095231
4-(1,3-Dithiolan-2-yl)phenyl 3-(trifluoromethyl)benzenecarboxylate
CID 1278123
(2,4-Difluorophenyl) 4-(ethoxycarbothioylsulfanylmethyl)benzoate
CID 2798670
Methyl 4-(11-acetylsulfanylundecoxy)benzoate
CID 12297151
Methyl 4-(11-ethylsulfanylundecoxy)benzoate
CID 12297155
Methyl 4-(11-butylsulfanylundecoxy)benzoate
CID 12297158
Methyl 4-(11-benzylsulfanylundecoxy)benzoate
CID 12297159
4-(11-Benzylsulfanylundecoxy)benzoic acid
CID 12297180
4-(15-Benzylsulfanylpentadecoxy)benzoic acid
CID 12297181

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate (CID 7744318) is (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate is COc1ccc(COC(=O)c2ccc(C3SCCS3)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is ZERNUGORKOWURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S2/c1-21-16-7-2-12(10-15(16)19)11-22-17(20)13-3-5-14(6-4-13)18-23-8-9-24-18/h2-7,10,18H,8-9,11H2,1H3.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate?
(3-fluoro-4-methoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 364.46 g/mol, XLogP of 4.67, 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-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).