1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone

C12H14O5S — CID 117428990

IUPAC1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C12H14O5S/c1-8(13)9-3-4-11(16-2)12(5-9)17-10-6-18(14,15)7-10/h3-5,10H,6-7H2,1-2H3
InChIKeyVSYDQCGIYFAKEF-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.07
Rot. Bonds4

About 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone

1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone (PubChem CID 117428990) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
PubChem CID117428990
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1OC1CS(=O)(=O)C1
InChIInChI=1S/C12H14O5S/c1-8(13)9-3-4-11(16-2)12(5-9)17-10-6-18(14,15)7-10/h3-5,10H,6-7H2,1-2H3
InChIKeyVSYDQCGIYFAKEF-UHFFFAOYSA-N
XLogP1.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,1-dioxothietan-3-yl)oxy-4-methoxybenzoic acid
CID 117433322
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
1-[4-methoxy-3-(thiolan-3-yloxy)phenyl]ethanone
CID 115005229
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]cyclopropan-1-ol
CID 117457854
1-[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]ethanone
CID 113389568
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
2-amino-1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanol
CID 117463616
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
CID 54914693
3-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]propan-1-amine
CID 117459739
3-chloro-4-(1,1-dioxothietan-3-yl)oxybenzoic acid
CID 117443314
1-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]ethanone
CID 117052432
4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)oxybenzoic acid
CID 117053796

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone (CID 117428990) is 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1OC1CS(=O)(=O)C1.
What is the InChIKey of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone?
The InChIKey is VSYDQCGIYFAKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-8(13)9-3-4-11(16-2)12(5-9)17-10-6-18(14,15)7-10/h3-5,10H,6-7H2,1-2H3.
What are the key properties of 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone?
1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone has a molecular weight of 270.31 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothietan-3-yl)oxy-4-methoxyphenyl]ethanone is sourced from PubChem (CID 117428990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).