methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate

C17H16O5S2 — CID 7744319

IUPACmethyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C3SCCS3)cc2)o1
InChIInChI=1S/C17H16O5S2/c1-20-16(19)14-7-6-13(22-14)10-21-15(18)11-2-4-12(5-3-11)17-23-8-9-24-17/h2-7,17H,8-10H2,1H3
InChIKeyAOIDNAODUDYHCL-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.90
Rot. Bonds5

About methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate

methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate (PubChem CID 7744319) has the molecular formula C17H16O5S2 and a molecular weight of 364.44 g/mol. Its IUPAC name is methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate
PubChem CID7744319
Molecular FormulaC17H16O5S2
Molecular Weight364.44 g/mol
Exact Mass364.04
IUPAC Namemethyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COC(=O)c2ccc(C3SCCS3)cc2)o1
InChIInChI=1S/C17H16O5S2/c1-20-16(19)14-7-6-13(22-14)10-21-15(18)11-2-4-12(5-3-11)17-23-8-9-24-17/h2-7,17H,8-10H2,1H3
InChIKeyAOIDNAODUDYHCL-UHFFFAOYSA-N
XLogP3.90
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 33084402
(3,4,5-trimethoxyphenyl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 9095580
methyl 5-[(3,5-dimethoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2516450
methyl 5-[[4-(tetrazol-1-yl)benzoyl]oxymethyl]furan-2-carboxylate
CID 2570777
methyl 5-[(3,5-dichloro-4-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 9125878
methyl 5-[(3-methoxybenzoyl)oxymethyl]furan-2-carboxylate
CID 2110550
methyl 5-[[4-(furan-2-carbonylamino)benzoyl]oxymethyl]furan-2-carboxylate
CID 7734308
methyl 4-[[4-(1,3-dithiolan-2-yl)-2-methoxyphenoxy]methyl]benzoate
CID 7706301
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744442
bis[(5-methoxycarbonylfuran-2-yl)methyl] pyridine-2,6-dicarboxylate
CID 2627632
4-(1,3-dithiolan-2-yl)-N-methoxybenzamide
CID 27745104
methyl 5-[[4-(difluoromethoxy)-3-methoxybenzoyl]oxymethyl]furan-2-carboxylate
CID 2606973

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate (CID 7744319) is methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COC(=O)c2ccc(C3SCCS3)cc2)o1.
What is the InChIKey of methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate?
The InChIKey is AOIDNAODUDYHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5S2/c1-20-16(19)14-7-6-13(22-14)10-21-15(18)11-2-4-12(5-3-11)17-23-8-9-24-17/h2-7,17H,8-10H2,1H3.
What are the key properties of methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate?
methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1,3-dithiolan-2-yl)benzoyl]oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 7744319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).