2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid

C11H10O5S — CID 139681654

IUPAC2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid
SMILESC=Cc1cccc(C(=C)C(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C11H10O5S/c1-3-8-5-4-6-9(7(2)11(12)13)10(8)17(14,15)16/h3-6H,1-2H2,(H,12,13)(H,14,15,16)
InChIKeyMMPQAPPQSOMCHN-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.67
Rot. Bonds4

About 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid

2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid (PubChem CID 139681654) has the molecular formula C11H10O5S and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid
PubChem CID139681654
Molecular FormulaC11H10O5S
Molecular Weight254.26 g/mol
Exact Mass254.02
IUPAC Name2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid
SMILESC=Cc1cccc(C(=C)C(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C11H10O5S/c1-3-8-5-4-6-9(7(2)11(12)13)10(8)17(14,15)16/h3-6H,1-2H2,(H,12,13)(H,14,15,16)
InChIKeyMMPQAPPQSOMCHN-UHFFFAOYSA-N
XLogP1.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid?
The IUPAC name of 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid (CID 139681654) is 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid?
The canonical SMILES for 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid is C=Cc1cccc(C(=C)C(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid?
The InChIKey is MMPQAPPQSOMCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O5S/c1-3-8-5-4-6-9(7(2)11(12)13)10(8)17(14,15)16/h3-6H,1-2H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid?
2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethenyl-2-sulfophenyl)prop-2-enoic acid is sourced from PubChem (CID 139681654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).