2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid

C16H16O4S — CID 154252253

IUPAC2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
SMILESCCOc1cccc(C=Cc2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C16H16O4S/c1-2-20-15-10-6-9-14(16(15)21(17,18)19)12-11-13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,17,18,19)
InChIKeyVURPLHQNXJVOIA-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.50
Rot. Bonds5

About 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid

2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid (PubChem CID 154252253) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid.

Molecular Properties

Compound Name2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
PubChem CID154252253
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
SMILESCCOc1cccc(C=Cc2ccccc2)c1S(=O)(=O)O
InChIInChI=1S/C16H16O4S/c1-2-20-15-10-6-9-14(16(15)21(17,18)19)12-11-13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,17,18,19)
InChIKeyVURPLHQNXJVOIA-UHFFFAOYSA-N
XLogP3.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-diethoxy-3-(2-phenylethenyl)benzene
CID 67865300
sodium;2-formyl-6-propoxybenzenesulfonic acid;hydride
CID 173386895
1,2-dinitrobenzene;3-(2-phenylethenyl)benzene-1,2-disulfonic acid
CID 174306447
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
stilbene;sulfuric acid
CID 67612140
2-[2,3-bis[(E)-2-phenylethenyl]phenoxy]ethanol
CID 162493938
2-[2-(2-phenylethenyl)phenoxy]ethanol
CID 70576558
2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
CID 174778762
3-[2-[(E)-2-phenylethenyl]phenoxy]propan-1-ol
CID 21078223
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
1-ethyl-2-[(Z)-2-phenylethenyl]benzene
CID 142017215
1-(2-chloroethoxy)-2-[(E)-2-phenylethenyl]benzene
CID 22755686

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid?
The IUPAC name of 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid (CID 154252253) is 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid.
What is the SMILES notation for 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid?
The canonical SMILES for 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid is CCOc1cccc(C=Cc2ccccc2)c1S(=O)(=O)O.
What is the InChIKey of 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid?
The InChIKey is VURPLHQNXJVOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-2-20-15-10-6-9-14(16(15)21(17,18)19)12-11-13-7-4-3-5-8-13/h3-12H,2H2,1H3,(H,17,18,19).
What are the key properties of 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid?
2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid has a molecular weight of 304.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid is sourced from PubChem (CID 154252253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).