3-chloro-3,3-difluoropropane-1-sulfinic acid

C3H5ClF2O2S — CID 165450263

IUPAC3-chloro-3,3-difluoropropane-1-sulfinic acid
SMILESO=S(O)CCC(F)(F)Cl
InChIInChI=1S/C3H5ClF2O2S/c4-3(5,6)1-2-9(7)8/h1-2H2,(H,7,8)
InChIKeyARTJFGKGWFCFNY-UHFFFAOYSA-N
MW178.59 g/mol
LogP1.43
Rot. Bonds3

About 3-chloro-3,3-difluoropropane-1-sulfinic acid

3-chloro-3,3-difluoropropane-1-sulfinic acid (PubChem CID 165450263) has the molecular formula C3H5ClF2O2S and a molecular weight of 178.59 g/mol. Its IUPAC name is 3-chloro-3,3-difluoropropane-1-sulfinic acid.

Molecular Properties

Compound Name3-chloro-3,3-difluoropropane-1-sulfinic acid
PubChem CID165450263
Molecular FormulaC3H5ClF2O2S
Molecular Weight178.59 g/mol
Exact Mass177.97
IUPAC Name3-chloro-3,3-difluoropropane-1-sulfinic acid
SMILESO=S(O)CCC(F)(F)Cl
InChIInChI=1S/C3H5ClF2O2S/c4-3(5,6)1-2-9(7)8/h1-2H2,(H,7,8)
InChIKeyARTJFGKGWFCFNY-UHFFFAOYSA-N
XLogP1.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.59
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2,2-difluoro-3-methylsulfinylpropanoic acid
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CID 131886742
CID 131886742
1,1,1,2,3,3,3-heptafluoropropane-2-sulfinic acid
CID 12522022
8-chlorooctane-1-sulfinic acid
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2-fluorosulfonylethanesulfinic acid
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2-[3,5-bis(trifluoromethyl)phenyl]ethanesulfinic acid
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2-[(S)-2,2,2-trifluoroethylsulfinyl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3,3-difluoropropane-1-sulfinic acid?
The IUPAC name of 3-chloro-3,3-difluoropropane-1-sulfinic acid (CID 165450263) is 3-chloro-3,3-difluoropropane-1-sulfinic acid.
What is the SMILES notation for 3-chloro-3,3-difluoropropane-1-sulfinic acid?
The canonical SMILES for 3-chloro-3,3-difluoropropane-1-sulfinic acid is O=S(O)CCC(F)(F)Cl.
What is the InChIKey of 3-chloro-3,3-difluoropropane-1-sulfinic acid?
The InChIKey is ARTJFGKGWFCFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClF2O2S/c4-3(5,6)1-2-9(7)8/h1-2H2,(H,7,8).
What are the key properties of 3-chloro-3,3-difluoropropane-1-sulfinic acid?
3-chloro-3,3-difluoropropane-1-sulfinic acid has a molecular weight of 178.59 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3,3-difluoropropane-1-sulfinic acid is sourced from PubChem (CID 165450263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).