ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate

C13H17NO6S — CID 66242634

IUPACethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCCOC(=O)c1c(N)c(CS(C)(=O)=O)cc2c1OCCO2
InChIInChI=1S/C13H17NO6S/c1-3-18-13(15)10-11(14)8(7-21(2,16)17)6-9-12(10)20-5-4-19-9/h6H,3-5,7,14H2,1-2H3
InChIKeyMJRVRLHMJINMRF-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.76
Rot. Bonds4

About ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate

ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 66242634) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID66242634
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Nameethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCCOC(=O)c1c(N)c(CS(C)(=O)=O)cc2c1OCCO2
InChIInChI=1S/C13H17NO6S/c1-3-18-13(15)10-11(14)8(7-21(2,16)17)6-9-12(10)20-5-4-19-9/h6H,3-5,7,14H2,1-2H3
InChIKeyMJRVRLHMJINMRF-UHFFFAOYSA-N
XLogP0.76
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 66242634) is ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate is CCOC(=O)c1c(N)c(CS(C)(=O)=O)cc2c1OCCO2.
What is the InChIKey of ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is MJRVRLHMJINMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-3-18-13(15)10-11(14)8(7-21(2,16)17)6-9-12(10)20-5-4-19-9/h6H,3-5,7,14H2,1-2H3.
What are the key properties of ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate?
ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 315.35 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-7-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 66242634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).