2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid

C14H16O8S2 — CID 57262237

IUPAC2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid
SMILESC=C(C)C(=O)OCCOS(=O)(=O)c1ccc(C=CS(=O)(=O)O)cc1
InChIInChI=1S/C14H16O8S2/c1-11(2)14(15)21-8-9-22-24(19,20)13-5-3-12(4-6-13)7-10-23(16,17)18/h3-7,10H,1,8-9H2,2H3,(H,16,17,18)
InChIKeyOJDSRNZFHQLSLG-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.37
Rot. Bonds8

About 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid

2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid (PubChem CID 57262237) has the molecular formula C14H16O8S2 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid.

Molecular Properties

Compound Name2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid
PubChem CID57262237
Molecular FormulaC14H16O8S2
Molecular Weight376.41 g/mol
Exact Mass376.03
IUPAC Name2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid
SMILESC=C(C)C(=O)OCCOS(=O)(=O)c1ccc(C=CS(=O)(=O)O)cc1
InChIInChI=1S/C14H16O8S2/c1-11(2)14(15)21-8-9-22-24(19,20)13-5-3-12(4-6-13)7-10-23(16,17)18/h3-7,10H,1,8-9H2,2H3,(H,16,17,18)
InChIKeyOJDSRNZFHQLSLG-UHFFFAOYSA-N
XLogP1.37
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid?
The IUPAC name of 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid (CID 57262237) is 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid.
What is the SMILES notation for 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid?
The canonical SMILES for 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid is C=C(C)C(=O)OCCOS(=O)(=O)c1ccc(C=CS(=O)(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid?
The InChIKey is OJDSRNZFHQLSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O8S2/c1-11(2)14(15)21-8-9-22-24(19,20)13-5-3-12(4-6-13)7-10-23(16,17)18/h3-7,10H,1,8-9H2,2H3,(H,16,17,18).
What are the key properties of 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid?
2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid has a molecular weight of 376.41 g/mol, XLogP of 1.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-methylprop-2-enoyloxy)ethoxysulfonyl]phenyl]ethenesulfonic acid is sourced from PubChem (CID 57262237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).