2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate

C12H16FNO6S — CID 65381654

IUPAC2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
SMILESCCOCCOC(=O)c1cc(F)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H16FNO6S/c1-3-19-4-5-20-12(15)8-6-9(13)11(18-2)10(7-8)21(14,16)17/h6-7H,3-5H2,1-2H3,(H2,14,16,17)
InChIKeyCZAANRLJFZXZEG-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.68
Rot. Bonds7

About 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate

2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate (PubChem CID 65381654) has the molecular formula C12H16FNO6S and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
PubChem CID65381654
Molecular FormulaC12H16FNO6S
Molecular Weight321.33 g/mol
Exact Mass321.07
IUPAC Name2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
SMILESCCOCCOC(=O)c1cc(F)c(OC)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H16FNO6S/c1-3-19-4-5-20-12(15)8-6-9(13)11(18-2)10(7-8)21(14,16)17/h6-7H,3-5H2,1-2H3,(H2,14,16,17)
InChIKeyCZAANRLJFZXZEG-UHFFFAOYSA-N
XLogP0.68
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65381249
tert-butyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65382033
butan-2-yl 3-fluoro-4-methoxy-5-sulfamoylbenzoate
CID 65380012
ethyl 3-chlorosulfonyl-5-fluoro-4-methoxybenzoate
CID 43381750
2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
propyl 3,4-dimethoxy-5-sulfamoylbenzoate
CID 65382015
N-butan-2-yl-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65388145
3-fluoro-4-methoxy-N-pentyl-5-sulfamoylbenzamide
CID 65373435
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
3-methoxypropyl 4-bromo-3-fluoro-5-sulfamoylbenzoate
CID 65382042
2-propoxyethyl 3-bromo-4-methyl-5-sulfamoylbenzoate
CID 81480042
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65387046

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The IUPAC name of 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate (CID 65381654) is 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate is CCOCCOC(=O)c1cc(F)c(OC)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
The InChIKey is CZAANRLJFZXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO6S/c1-3-19-4-5-20-12(15)8-6-9(13)11(18-2)10(7-8)21(14,16)17/h6-7H,3-5H2,1-2H3,(H2,14,16,17).
What are the key properties of 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate?
2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate has a molecular weight of 321.33 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 3-fluoro-4-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 65381654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).