2-(2,2-dichloroethenylsulfonyl)acetic acid

C4H4Cl2O4S — CID 12601194

IUPAC2-(2,2-dichloroethenylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C=C(Cl)Cl
InChIInChI=1S/C4H4Cl2O4S/c5-3(6)1-11(9,10)2-4(7)8/h1H,2H2,(H,7,8)
InChIKeyVXUIQSAYGYNQIP-UHFFFAOYSA-N
MW219.04 g/mol
LogP0.76
Rot. Bonds3

About 2-(2,2-dichloroethenylsulfonyl)acetic acid

2-(2,2-dichloroethenylsulfonyl)acetic acid (PubChem CID 12601194) has the molecular formula C4H4Cl2O4S and a molecular weight of 219.04 g/mol. Its IUPAC name is 2-(2,2-dichloroethenylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dichloroethenylsulfonyl)acetic acid
PubChem CID12601194
Molecular FormulaC4H4Cl2O4S
Molecular Weight219.04 g/mol
Exact Mass217.92
IUPAC Name2-(2,2-dichloroethenylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C=C(Cl)Cl
InChIInChI=1S/C4H4Cl2O4S/c5-3(6)1-11(9,10)2-4(7)8/h1H,2H2,(H,7,8)
InChIKeyVXUIQSAYGYNQIP-UHFFFAOYSA-N
XLogP0.76
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dichloroethenylsulfonyl)acetic acid?
The IUPAC name of 2-(2,2-dichloroethenylsulfonyl)acetic acid (CID 12601194) is 2-(2,2-dichloroethenylsulfonyl)acetic acid.
What is the SMILES notation for 2-(2,2-dichloroethenylsulfonyl)acetic acid?
The canonical SMILES for 2-(2,2-dichloroethenylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)C=C(Cl)Cl.
What is the InChIKey of 2-(2,2-dichloroethenylsulfonyl)acetic acid?
The InChIKey is VXUIQSAYGYNQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O4S/c5-3(6)1-11(9,10)2-4(7)8/h1H,2H2,(H,7,8).
What are the key properties of 2-(2,2-dichloroethenylsulfonyl)acetic acid?
2-(2,2-dichloroethenylsulfonyl)acetic acid has a molecular weight of 219.04 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dichloroethenylsulfonyl)acetic acid is sourced from PubChem (CID 12601194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).