methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate

C4H6F4O6S2 — CID 59833719

IUPACmethyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)CC(F)(F)SOOO
InChIInChI=1S/C4H6F4O6S2/c1-12-16(10,11)4(7,8)2-3(5,6)15-14-13-9/h9H,2H2,1H3
InChIKeySCNVQUYPHDUVHY-UHFFFAOYSA-N
MW290.21 g/mol
LogP1.61
Rot. Bonds7

About methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate

methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate (PubChem CID 59833719) has the molecular formula C4H6F4O6S2 and a molecular weight of 290.21 g/mol. Its IUPAC name is methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate.

Molecular Properties

Compound Namemethyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate
PubChem CID59833719
Molecular FormulaC4H6F4O6S2
Molecular Weight290.21 g/mol
Exact Mass289.95
IUPAC Namemethyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate
SMILESCOS(=O)(=O)C(F)(F)CC(F)(F)SOOO
InChIInChI=1S/C4H6F4O6S2/c1-12-16(10,11)4(7,8)2-3(5,6)15-14-13-9/h9H,2H2,1H3
InChIKeySCNVQUYPHDUVHY-UHFFFAOYSA-N
XLogP1.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 58070599
CID 58070599
CID 58435980
CID 58435980
CID 87156656
CID 87156656
CID 87586906
CID 87586906
CID 132127710
CID 132127710
CID 132127812
CID 132127812
CID 144389075
CID 144389075
CID 146995068
CID 146995068
CID 153937418
CID 153937418
CID 166460691
CID 166460691

Frequently Asked Questions

What is the IUPAC name of methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate?
The IUPAC name of methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate (CID 59833719) is methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate.
What is the SMILES notation for methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate?
The canonical SMILES for methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate is COS(=O)(=O)C(F)(F)CC(F)(F)SOOO.
What is the InChIKey of methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate?
The InChIKey is SCNVQUYPHDUVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6F4O6S2/c1-12-16(10,11)4(7,8)2-3(5,6)15-14-13-9/h9H,2H2,1H3.
What are the key properties of methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate?
methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate has a molecular weight of 290.21 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1,3,3-tetrafluoro-3-(trioxidanylsulfanyl)propane-1-sulfonate is sourced from PubChem (CID 59833719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).