1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate

C6H6F6O3S — CID 142698107

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O3S/c1-2-3-16(13,14)15-4(5(7,8)9)6(10,11)12/h2,4H,1,3H2
InChIKeyROPMSUVJYSEBGW-UHFFFAOYSA-N
MW272.17 g/mol
LogP2.01
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate (PubChem CID 142698107) has the molecular formula C6H6F6O3S and a molecular weight of 272.17 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate
PubChem CID142698107
Molecular FormulaC6H6F6O3S
Molecular Weight272.17 g/mol
Exact Mass271.99
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O3S/c1-2-3-16(13,14)15-4(5(7,8)9)6(10,11)12/h2,4H,1,3H2
InChIKeyROPMSUVJYSEBGW-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoroethyl 2-propene-1-sulfonate
CID 87857368
Prop-2-enyl 2,2,2-trifluoroethanesulfonate
CID 22600776
Ethenesulfonic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 58719228
Prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87663445
Prop-2-enyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87739246
2,2,2-trifluoroethyl (Z)-prop-1-ene-1-sulfonate
CID 88547776
2,2,2-trifluoroethyl (E)-prop-1-ene-1-sulfonate
CID 88547780
[(E)-prop-1-enyl] 2,2,2-trifluoroethanesulfonate
CID 91033793
2,2,2-Trifluoroethyl prop-1-ene-1-sulfonate
CID 123476214
2,2,3,3,3-Pentafluoropropyl prop-2-ene-1-sulfonate
CID 142698083
Difluoromethyl prop-2-ene-1-sulfonate
CID 142698089
2,2-Difluoroethyl prop-2-ene-1-sulfonate
CID 142698096

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate (CID 142698107) is 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate?
The InChIKey is ROPMSUVJYSEBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O3S/c1-2-3-16(13,14)15-4(5(7,8)9)6(10,11)12/h2,4H,1,3H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate has a molecular weight of 272.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl prop-2-ene-1-sulfonate is sourced from PubChem (CID 142698107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).