4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid

C10H8Cl2O4S — CID 43140981

IUPAC4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)C/C=C/Cl)c1
InChIInChI=1S/C10H8Cl2O4S/c11-4-1-5-17(15,16)9-6-7(10(13)14)2-3-8(9)12/h1-4,6H,5H2,(H,13,14)/b4-1+
InChIKeyKTDJAFZGGQCWRJ-DAFODLJHSA-N
MW295.14 g/mol
LogP2.56
Rot. Bonds4

About 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid

4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid (PubChem CID 43140981) has the molecular formula C10H8Cl2O4S and a molecular weight of 295.14 g/mol. Its IUPAC name is 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
PubChem CID43140981
Molecular FormulaC10H8Cl2O4S
Molecular Weight295.14 g/mol
Exact Mass293.95
IUPAC Name4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(Cl)c(S(=O)(=O)C/C=C/Cl)c1
InChIInChI=1S/C10H8Cl2O4S/c11-4-1-5-17(15,16)9-6-7(10(13)14)2-3-8(9)12/h1-4,6H,5H2,(H,13,14)/b4-1+
InChIKeyKTDJAFZGGQCWRJ-DAFODLJHSA-N
XLogP2.56
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid?
The IUPAC name of 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid (CID 43140981) is 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid.
What is the SMILES notation for 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid?
The canonical SMILES for 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid is O=C(O)c1ccc(Cl)c(S(=O)(=O)C/C=C/Cl)c1.
What is the InChIKey of 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid?
The InChIKey is KTDJAFZGGQCWRJ-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8Cl2O4S/c11-4-1-5-17(15,16)9-6-7(10(13)14)2-3-8(9)12/h1-4,6H,5H2,(H,13,14)/b4-1+.
What are the key properties of 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid?
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid has a molecular weight of 295.14 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid is sourced from PubChem (CID 43140981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).