prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

C6H5F7O3S2 — CID 139974888

IUPACprop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESC=CCSOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O3S2/c1-2-3-17-16-18(14,15)6(12,13)4(7,8)5(9,10)11/h2H,1,3H2
InChIKeySWMSIEXWNKHTFB-UHFFFAOYSA-N
MW322.22 g/mol
LogP2.96
Rot. Bonds6

About prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 139974888) has the molecular formula C6H5F7O3S2 and a molecular weight of 322.22 g/mol. Its IUPAC name is prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID139974888
Molecular FormulaC6H5F7O3S2
Molecular Weight322.22 g/mol
Exact Mass321.96
IUPAC Nameprop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESC=CCSOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F7O3S2/c1-2-3-17-16-18(14,15)6(12,13)4(7,8)5(9,10)11/h2H,1,3H2
InChIKeySWMSIEXWNKHTFB-UHFFFAOYSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.22
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2,2,3,3,4,4-Nonafluoro-4-(prop-1-ene-1-sulfonyl)butane
CID 71369456
3-(2,2,2-Trifluoroethylsulfonyl)prop-1-ene
CID 13542554
3-(Trifluoromethanesulfonyl)prop-1-ene
CID 12598646
1,1,1,3,3,3-Hexafluoro-2-prop-2-enylsulfonylpropane
CID 13542549
N-[difluoromethoxy-oxo-(trifluoromethyl)-lambda6-sulfanylidene]prop-2-ene-1-sulfonamide
CID 20705408
[S-(difluoromethyl)-N-prop-2-enylsulfonylsulfonimidoyl] hypofluorite
CID 20705422
[S-(difluoromethyl)-N-[N-prop-2-enylsulfonyl-S-(trifluoromethyl)sulfonimidoyl]sulfonimidoyl] hypofluorite
CID 20720019
[N-prop-2-enylsulfonyl-S-(trifluoromethyl)sulfonimidoyl]-(trifluoromethylsulfonyl)azanide
CID 20750477
N-[oxo-(trifluoromethyl)-(trifluoromethylsulfonylamino)-lambda6-sulfanylidene]prop-2-ene-1-sulfonamide
CID 20750478
1,2-Bis(trifluoromethylsulfonyl)buta-1,3-diene
CID 53964904
4,4,4-Trifluorobut-2-ene-1-sulfinate
CID 57092528
Prop-2-enylsulfonyl(trifluoromethylsulfonyl)azanide
CID 59046752

Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 139974888) is prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is C=CCSOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is SWMSIEXWNKHTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F7O3S2/c1-2-3-17-16-18(14,15)6(12,13)4(7,8)5(9,10)11/h2H,1,3H2.
What are the key properties of prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 322.22 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfanyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 139974888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).