(3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate

C18H16O3S — CID 162406641

IUPAC(3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate
SMILESC#Cc1cccc(OS(=O)(=O)/C=C/c2ccc(C)cc2C)c1
InChIInChI=1S/C18H16O3S/c1-4-16-6-5-7-18(13-16)21-22(19,20)11-10-17-9-8-14(2)12-15(17)3/h1,5-13H,2-3H3/b11-10+
InChIKeyMYJKSXKDTCSYGP-ZHACJKMWSA-N
MW312.39 g/mol
LogP3.66
Rot. Bonds4

About (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate

(3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate (PubChem CID 162406641) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate.

Molecular Properties

Compound Name(3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate
PubChem CID162406641
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name(3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate
SMILESC#Cc1cccc(OS(=O)(=O)/C=C/c2ccc(C)cc2C)c1
InChIInChI=1S/C18H16O3S/c1-4-16-6-5-7-18(13-16)21-22(19,20)11-10-17-9-8-14(2)12-15(17)3/h1,5-13H,2-3H3/b11-10+
InChIKeyMYJKSXKDTCSYGP-ZHACJKMWSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate?
The IUPAC name of (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate (CID 162406641) is (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate.
What is the SMILES notation for (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate?
The canonical SMILES for (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate is C#Cc1cccc(OS(=O)(=O)/C=C/c2ccc(C)cc2C)c1.
What is the InChIKey of (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate?
The InChIKey is MYJKSXKDTCSYGP-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16O3S/c1-4-16-6-5-7-18(13-16)21-22(19,20)11-10-17-9-8-14(2)12-15(17)3/h1,5-13H,2-3H3/b11-10+.
What are the key properties of (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate?
(3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate has a molecular weight of 312.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl) (E)-2-(2,4-dimethylphenyl)ethenesulfonate is sourced from PubChem (CID 162406641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).