3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride

C3H6FO5S2- — CID 58852800

IUPAC3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCSOO[O-]
InChIInChI=1S/C3H7FO5S2/c4-11(6,7)3-1-2-10-9-8-5/h5H,1-3H2/p-1
InChIKeyPAILVTFLVHQQJJ-UHFFFAOYSA-M
MW205.21 g/mol
LogP-0.45
Rot. Bonds6

About 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride

3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride (PubChem CID 58852800) has the molecular formula C3H6FO5S2- and a molecular weight of 205.21 g/mol. Its IUPAC name is 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride.

Molecular Properties

Compound Name3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride
PubChem CID58852800
Molecular FormulaC3H6FO5S2-
Molecular Weight205.21 g/mol
Exact Mass204.96
IUPAC Name3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride
SMILESO=S(=O)(F)CCCSOO[O-]
InChIInChI=1S/C3H7FO5S2/c4-11(6,7)3-1-2-10-9-8-5/h5H,1-3H2/p-1
InChIKeyPAILVTFLVHQQJJ-UHFFFAOYSA-M
XLogP-0.45
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride?
The IUPAC name of 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride (CID 58852800) is 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride.
What is the SMILES notation for 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride?
The canonical SMILES for 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride is O=S(=O)(F)CCCSOO[O-].
What is the InChIKey of 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride?
The InChIKey is PAILVTFLVHQQJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7FO5S2/c4-11(6,7)3-1-2-10-9-8-5/h5H,1-3H2/p-1.
What are the key properties of 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride?
3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride has a molecular weight of 205.21 g/mol, XLogP of -0.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxidoperoxysulfanylpropane-1-sulfonyl fluoride is sourced from PubChem (CID 58852800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).