3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid

C10H12N2O7S — CID 107264892

IUPAC3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid
SMILESCCOC(=O)NS(=O)(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C10H12N2O7S/c1-2-19-10(16)12-20(17,18)11-7-5-6(9(14)15)3-4-8(7)13/h3-5,11,13H,2H2,1H3,(H,12,16)(H,14,15)
InChIKeyHZMMPPGTCVHTSK-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.49
Rot. Bonds5

About 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid

3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid (PubChem CID 107264892) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid
PubChem CID107264892
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid
SMILESCCOC(=O)NS(=O)(=O)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C10H12N2O7S/c1-2-19-10(16)12-20(17,18)11-7-5-6(9(14)15)3-4-8(7)13/h3-5,11,13H,2H2,1H3,(H,12,16)(H,14,15)
InChIKeyHZMMPPGTCVHTSK-UHFFFAOYSA-N
XLogP0.49
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid?
The IUPAC name of 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid (CID 107264892) is 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid.
What is the SMILES notation for 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid?
The canonical SMILES for 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid is CCOC(=O)NS(=O)(=O)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid?
The InChIKey is HZMMPPGTCVHTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-2-19-10(16)12-20(17,18)11-7-5-6(9(14)15)3-4-8(7)13/h3-5,11,13H,2H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid?
3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid has a molecular weight of 304.28 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbonylsulfamoylamino)-4-hydroxybenzoic acid is sourced from PubChem (CID 107264892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).