3,3-dichloroprop-2-ene-1-sulfinic acid

C3H4Cl2O2S — CID 57209825

IUPAC3,3-dichloroprop-2-ene-1-sulfinic acid
SMILESO=S(O)CC=C(Cl)Cl
InChIInChI=1S/C3H4Cl2O2S/c4-3(5)1-2-8(6)7/h1H,2H2,(H,6,7)
InChIKeyKSMDAHQOWTWTRJ-UHFFFAOYSA-N
MW175.04 g/mol
LogP1.53
Rot. Bonds2

About 3,3-dichloroprop-2-ene-1-sulfinic acid

3,3-dichloroprop-2-ene-1-sulfinic acid (PubChem CID 57209825) has the molecular formula C3H4Cl2O2S and a molecular weight of 175.04 g/mol. Its IUPAC name is 3,3-dichloroprop-2-ene-1-sulfinic acid.

Molecular Properties

Compound Name3,3-dichloroprop-2-ene-1-sulfinic acid
PubChem CID57209825
Molecular FormulaC3H4Cl2O2S
Molecular Weight175.04 g/mol
Exact Mass173.93
IUPAC Name3,3-dichloroprop-2-ene-1-sulfinic acid
SMILESO=S(O)CC=C(Cl)Cl
InChIInChI=1S/C3H4Cl2O2S/c4-3(5)1-2-8(6)7/h1H,2H2,(H,6,7)
InChIKeyKSMDAHQOWTWTRJ-UHFFFAOYSA-N
XLogP1.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.04
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,3-Trichloro-2-propenesulfonic acid
CID 6455164
3,3-Dichloroprop-2-ene-1-sulfonyl chloride
CID 55279919
gamma-Dichloroallylsulfonic acid
CID 129805028
3,3-Dichloroprop-2-ene-1-sulfinate
CID 57209824
3,3,3-Trichloroprop-1-ene-1-sulfonic acid
CID 173552754
2,3,3-Trichloroprop-2-ene-1-sulfinic acid
CID 20187013
2-Chloroprop-2-ene-1-sulfinic acid
CID 57123118
4,4-Dichlorobut-3-ene-1-sulfinic acid
CID 57146852
4,4,4-Trichlorobut-2-ene-1-sulfinic acid
CID 57207954

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloroprop-2-ene-1-sulfinic acid?
The IUPAC name of 3,3-dichloroprop-2-ene-1-sulfinic acid (CID 57209825) is 3,3-dichloroprop-2-ene-1-sulfinic acid.
What is the SMILES notation for 3,3-dichloroprop-2-ene-1-sulfinic acid?
The canonical SMILES for 3,3-dichloroprop-2-ene-1-sulfinic acid is O=S(O)CC=C(Cl)Cl.
What is the InChIKey of 3,3-dichloroprop-2-ene-1-sulfinic acid?
The InChIKey is KSMDAHQOWTWTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4Cl2O2S/c4-3(5)1-2-8(6)7/h1H,2H2,(H,6,7).
What are the key properties of 3,3-dichloroprop-2-ene-1-sulfinic acid?
3,3-dichloroprop-2-ene-1-sulfinic acid has a molecular weight of 175.04 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloroprop-2-ene-1-sulfinic acid is sourced from PubChem (CID 57209825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).