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

C12H15NO5S — CID 54914653

IUPACmethyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
SMILESCOC(=O)c1ccc(N)c(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)8-2-3-10(13)11(6-8)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyALDVMRQKLXHDAI-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.62
Rot. Bonds3

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

methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate (PubChem CID 54914653) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
PubChem CID54914653
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Namemethyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate
SMILESCOC(=O)c1ccc(N)c(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H15NO5S/c1-17-12(14)8-2-3-10(13)11(6-8)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7,13H2,1H3
InChIKeyALDVMRQKLXHDAI-UHFFFAOYSA-N
XLogP0.62
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 ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-3-cyclopropyloxybenzoate
CID 134284521
methyl 4-amino-3-(oxolan-3-yloxy)benzoate
CID 59360023
3-(1,1-dioxothiolan-3-yl)oxy-4-methoxybenzoic acid
CID 54914559
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzoic acid
CID 54914913
methyl 4-amino-3-methoxybenzoate
CID 602411
tert-butyl 4-(2-amino-5-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 164529973
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
4-(1,1-dioxothiolan-3-yl)oxy-3-methoxybenzenecarboximidamide
CID 54914693
4-(1,1-dioxothiolan-3-yl)oxynaphthalen-1-amine
CID 63691519
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
5-bromo-2-(1,1-dioxothiolan-3-yl)oxyaniline
CID 65429229
3-(1,1-dioxothiolan-3-yl)oxy-4-methylaniline
CID 61058879

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate?
The IUPAC name of methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate (CID 54914653) is methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate.
What is the SMILES notation for methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate?
The canonical SMILES for methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate is COC(=O)c1ccc(N)c(OC2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate?
The InChIKey is ALDVMRQKLXHDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-17-12(14)8-2-3-10(13)11(6-8)18-9-4-5-19(15,16)7-9/h2-3,6,9H,4-5,7,13H2,1H3.
What are the key properties of methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate?
methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate has a molecular weight of 285.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(1,1-dioxothiolan-3-yl)oxybenzoate is sourced from PubChem (CID 54914653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).