[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate

C15H13F2NO5S — CID 39792626

IUPAC[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate
SMILESCCOC(=O)Nc1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C15H13F2NO5S/c1-2-22-15(19)18-11-4-3-5-12(9-11)23-24(20,21)14-8-10(16)6-7-13(14)17/h3-9H,2H2,1H3,(H,18,19)
InChIKeyHVKOEBPJZFDQBK-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.30
Rot. Bonds5

About [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate

[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate (PubChem CID 39792626) has the molecular formula C15H13F2NO5S and a molecular weight of 357.33 g/mol. Its IUPAC name is [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate.

Molecular Properties

Compound Name[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate
PubChem CID39792626
Molecular FormulaC15H13F2NO5S
Molecular Weight357.33 g/mol
Exact Mass357.05
IUPAC Name[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate
SMILESCCOC(=O)Nc1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1
InChIInChI=1S/C15H13F2NO5S/c1-2-22-15(19)18-11-4-3-5-12(9-11)23-24(20,21)14-8-10(16)6-7-13(14)17/h3-9H,2H2,1H3,(H,18,19)
InChIKeyHVKOEBPJZFDQBK-UHFFFAOYSA-N
XLogP3.30
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate?
The IUPAC name of [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate (CID 39792626) is [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate.
What is the SMILES notation for [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate?
The canonical SMILES for [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate is CCOC(=O)Nc1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1.
What is the InChIKey of [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate?
The InChIKey is HVKOEBPJZFDQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO5S/c1-2-22-15(19)18-11-4-3-5-12(9-11)23-24(20,21)14-8-10(16)6-7-13(14)17/h3-9H,2H2,1H3,(H,18,19).
What are the key properties of [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate?
[3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate has a molecular weight of 357.33 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxycarbonylamino)phenyl] 2,5-difluorobenzenesulfonate is sourced from PubChem (CID 39792626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).