(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate

C17H18O5S — CID 71988158

IUPAC(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)OC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C17H18O5S/c1-2-12-3-5-13(6-4-12)15-7-8-16(22-15)17(18)21-14-9-10-23(19,20)11-14/h3-8,14H,2,9-11H2,1H3
InChIKeyBCRDUADFSWZCCG-UHFFFAOYSA-N
MW334.39 g/mol
LogP2.85
Rot. Bonds4

About (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate

(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate (PubChem CID 71988158) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate
PubChem CID71988158
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate
SMILESCCc1ccc(-c2ccc(C(=O)OC3CCS(=O)(=O)C3)o2)cc1
InChIInChI=1S/C17H18O5S/c1-2-12-3-5-13(6-4-12)15-7-8-16(22-15)17(18)21-14-9-10-23(19,20)11-14/h3-8,14H,2,9-11H2,1H3
InChIKeyBCRDUADFSWZCCG-UHFFFAOYSA-N
XLogP2.85
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate?
The IUPAC name of (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate (CID 71988158) is (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate?
The canonical SMILES for (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate is CCc1ccc(-c2ccc(C(=O)OC3CCS(=O)(=O)C3)o2)cc1.
What is the InChIKey of (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate?
The InChIKey is BCRDUADFSWZCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5S/c1-2-12-3-5-13(6-4-12)15-7-8-16(22-15)17(18)21-14-9-10-23(19,20)11-14/h3-8,14H,2,9-11H2,1H3.
What are the key properties of (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate?
(1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate has a molecular weight of 334.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl) 5-(4-ethylphenyl)furan-2-carboxylate is sourced from PubChem (CID 71988158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).