(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid

C9H9ClO3S — CID 132533790

IUPAC(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C9H9ClO3S/c10-9-5-1-3-8(7-9)4-2-6-14(11,12)13/h1-5,7H,6H2,(H,11,12,13)/b4-2+
InChIKeyHDBSBCORHSZLIV-DUXPYHPUSA-N
MW232.69 g/mol
LogP2.24
Rot. Bonds3

About (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid

(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid (PubChem CID 132533790) has the molecular formula C9H9ClO3S and a molecular weight of 232.69 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
PubChem CID132533790
Molecular FormulaC9H9ClO3S
Molecular Weight232.69 g/mol
Exact Mass232.00
IUPAC Name(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
SMILESO=S(=O)(O)C/C=C/c1cccc(Cl)c1
InChIInChI=1S/C9H9ClO3S/c10-9-5-1-3-8(7-9)4-2-6-14(11,12)13/h1-5,7H,6H2,(H,11,12,13)/b4-2+
InChIKeyHDBSBCORHSZLIV-DUXPYHPUSA-N
XLogP2.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.69
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
(Z)-4-(3-chlorophenyl)but-3-en-1-amine
CID 58679830
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CID 174857866
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
1-chloro-3-[(Z)-3-isocyanatoprop-1-enyl]benzene
CID 117268015
3-chloro-5-[(E)-2-(3-chlorophenyl)ethenyl]benzaldehyde
CID 122476033
[(E)-3-(3-chlorophenyl)prop-2-enyl] 2-methylpropanoate
CID 168834310
methyl 1-[3-(3-chlorophenyl)prop-2-enylsulfonyl]indole-2-carboxylate
CID 174407180
3-(3-chlorophenyl)prop-2-enal
CID 2763111
1-chloro-3-[2-(4-chlorophenyl)ethenyl]benzene
CID 66772159
(2E)-2-[(E)-3-(3-chlorophenyl)prop-2-enoxy]iminopropanoic acid
CID 13041001
(2S,4R)-2-amino-4-[(E)-3-(3-chlorophenyl)prop-2-enyl]pentanedioic acid
CID 10732793

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid?
The IUPAC name of (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid (CID 132533790) is (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid?
The canonical SMILES for (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid is O=S(=O)(O)C/C=C/c1cccc(Cl)c1.
What is the InChIKey of (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid?
The InChIKey is HDBSBCORHSZLIV-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H9ClO3S/c10-9-5-1-3-8(7-9)4-2-6-14(11,12)13/h1-5,7H,6H2,(H,11,12,13)/b4-2+.
What are the key properties of (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid?
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid has a molecular weight of 232.69 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 132533790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).