ethyl 4-sulfooxybenzoate

C9H10O6S — CID 22908099

IUPACethyl 4-sulfooxybenzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
InChIKeyLJXYMXIWXRFOHR-UHFFFAOYSA-N
MW246.24 g/mol
LogP1.04
Rot. Bonds4

About ethyl 4-sulfooxybenzoate

ethyl 4-sulfooxybenzoate (PubChem CID 22908099) has the molecular formula C9H10O6S and a molecular weight of 246.24 g/mol. Its IUPAC name is ethyl 4-sulfooxybenzoate.

Molecular Properties

Compound Nameethyl 4-sulfooxybenzoate
PubChem CID22908099
Molecular FormulaC9H10O6S
Molecular Weight246.24 g/mol
Exact Mass246.02
IUPAC Nameethyl 4-sulfooxybenzoate
SMILESCCOC(=O)c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13)
InChIKeyLJXYMXIWXRFOHR-UHFFFAOYSA-N
XLogP1.04
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-sulfooxybenzoate?
The IUPAC name of ethyl 4-sulfooxybenzoate (CID 22908099) is ethyl 4-sulfooxybenzoate.
What is the SMILES notation for ethyl 4-sulfooxybenzoate?
The canonical SMILES for ethyl 4-sulfooxybenzoate is CCOC(=O)c1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of ethyl 4-sulfooxybenzoate?
The InChIKey is LJXYMXIWXRFOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6S/c1-2-14-9(10)7-3-5-8(6-4-7)15-16(11,12)13/h3-6H,2H2,1H3,(H,11,12,13).
What are the key properties of ethyl 4-sulfooxybenzoate?
ethyl 4-sulfooxybenzoate has a molecular weight of 246.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-sulfooxybenzoate is sourced from PubChem (CID 22908099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).