(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid

C9H7ClO4S — CID 106435641

IUPAC(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C9H7ClO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKeyZVTSHENYZGNEMK-AATRIKPKSA-N
MW246.67 g/mol
LogP1.71
Rot. Bonds3

About (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid

(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid (PubChem CID 106435641) has the molecular formula C9H7ClO4S and a molecular weight of 246.67 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid
PubChem CID106435641
Molecular FormulaC9H7ClO4S
Molecular Weight246.67 g/mol
Exact Mass245.98
IUPAC Name(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid
SMILESO=C(O)/C=C/S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C9H7ClO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKeyZVTSHENYZGNEMK-AATRIKPKSA-N
XLogP1.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.67
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid (CID 106435641) is (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid is O=C(O)/C=C/S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid?
The InChIKey is ZVTSHENYZGNEMK-AATRIKPKSA-N. The full InChI is InChI=1S/C9H7ClO4S/c10-7-3-1-2-4-8(7)15(13,14)6-5-9(11)12/h1-6H,(H,11,12)/b6-5+.
What are the key properties of (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid?
(E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid has a molecular weight of 246.67 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)sulfonylprop-2-enoic acid is sourced from PubChem (CID 106435641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).