2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid

C10H12O4S — CID 6303116

IUPAC2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid
SMILESC/C=C/c1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H12O4S/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b4-3+
InChIKeyOMDLJUUFLOVMQL-ONEGZZNKSA-N
MW228.27 g/mol
LogP1.98
Rot. Bonds3

About 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid

2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid (PubChem CID 6303116) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid
PubChem CID6303116
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Name2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid
SMILESC/C=C/c1ccc(OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H12O4S/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b4-3+
InChIKeyOMDLJUUFLOVMQL-ONEGZZNKSA-N
XLogP1.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid?
The IUPAC name of 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid (CID 6303116) is 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid.
What is the SMILES notation for 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid?
The canonical SMILES for 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid is C/C=C/c1ccc(OC)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid?
The InChIKey is OMDLJUUFLOVMQL-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12O4S/c1-3-4-8-5-6-9(14-2)10(7-8)15(11,12)13/h3-7H,1-2H3,(H,11,12,13)/b4-3+.
What are the key properties of 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid?
2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid has a molecular weight of 228.27 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(E)-prop-1-enyl]benzenesulfonic acid is sourced from PubChem (CID 6303116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).