methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate

C12H15NO5S — CID 117053605

IUPACmethyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate
SMILESCOC(=O)c1cccc(OC2CS(=O)(=O)CC2N)c1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)8-3-2-4-9(5-8)18-11-7-19(15,16)6-10(11)13/h2-5,10-11H,6-7,13H2,1H3
InChIKeySEOZGKPMCQKXBV-UHFFFAOYSA-N
MW285.32 g/mol
LogP-0.02
Rot. Bonds3

About methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate

methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate (PubChem CID 117053605) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate
PubChem CID117053605
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate
SMILESCOC(=O)c1cccc(OC2CS(=O)(=O)CC2N)c1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)8-3-2-4-9(5-8)18-11-7-19(15,16)6-10(11)13/h2-5,10-11H,6-7,13H2,1H3
InChIKeySEOZGKPMCQKXBV-UHFFFAOYSA-N
XLogP-0.02
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(aminomethyl)cyclohexyl]oxybenzoate
CID 117053616
methyl 3-(3-aminocyclohexyl)oxybenzoate
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CID 795113
CID 59716384
CID 59716384
methyl 3-[4-(1,3-dioxoisoindol-2-yl)cyclohexyl]oxybenzoate
CID 16756063
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
4-(3-ethylphenoxy)-1,1-dioxothiolan-3-ol
CID 60877831
methyl 3-[[2-[4-[2-(3-methoxycarbonylanilino)-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
CID 21179067
methyl 3-acetyloxybenzoate
CID 577969
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-ethoxybenzoate
CID 3267781

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate?
The IUPAC name of methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate (CID 117053605) is methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate.
What is the SMILES notation for methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate?
The canonical SMILES for methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate is COC(=O)c1cccc(OC2CS(=O)(=O)CC2N)c1.
What is the InChIKey of methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate?
The InChIKey is SEOZGKPMCQKXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-17-12(14)8-3-2-4-9(5-8)18-11-7-19(15,16)6-10(11)13/h2-5,10-11H,6-7,13H2,1H3.
What are the key properties of methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate?
methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate has a molecular weight of 285.32 g/mol, XLogP of -0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1,1-dioxothiolan-3-yl)oxybenzoate is sourced from PubChem (CID 117053605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).