prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate

C13H16F10O3S — CID 175529302

IUPACprop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate
SMILESC=CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F
InChIInChI=1S/C13H16F10O3S/c1-2-8-26-27(24,25)13(22,23)12(20,21)11(18,19)9(14)6-4-3-5-7-10(15,16)17/h2,9H,1,3-8H2
InChIKeyOEJUKDMRNRPZBP-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.23
Rot. Bonds12

About prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate

prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate (PubChem CID 175529302) has the molecular formula C13H16F10O3S and a molecular weight of 442.32 g/mol. Its IUPAC name is prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate
PubChem CID175529302
Molecular FormulaC13H16F10O3S
Molecular Weight442.32 g/mol
Exact Mass442.07
IUPAC Nameprop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate
SMILESC=CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F
InChIInChI=1S/C13H16F10O3S/c1-2-8-26-27(24,25)13(22,23)12(20,21)11(18,19)9(14)6-4-3-5-7-10(15,16)17/h2,9H,1,3-8H2
InChIKeyOEJUKDMRNRPZBP-UHFFFAOYSA-N
XLogP5.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonic acid;prop-2-en-1-amine
CID 175160264
1,1,2,2,3,3,4,4,5,9,9,9-dodecafluorononane-1-sulfonic acid;prop-2-en-1-amine
CID 175529053
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate
CID 141492125
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,12,12,12-tetradecafluorododecane-1-sulfonic acid
CID 171932052
prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate
CID 175529510
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
N-methylmethanamine;1,1,2,2,3,8,8,8-octafluorooctane-1-sulfonic acid
CID 171922879
1,1,2,2,3,3,4,10,10,10-decafluorodecyl 2-methylprop-2-enoate
CID 139676594
1,1,2,2,3,12,12,12-octafluorododecan-1-amine
CID 175157299
lithium 1,1,2,12,12,12-hexafluorododecane-1-sulfonate
CID 141492430

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate?
The IUPAC name of prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate (CID 175529302) is prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate.
What is the SMILES notation for prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate?
The canonical SMILES for prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate is C=CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F.
What is the InChIKey of prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate?
The InChIKey is OEJUKDMRNRPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F10O3S/c1-2-8-26-27(24,25)13(22,23)12(20,21)11(18,19)9(14)6-4-3-5-7-10(15,16)17/h2,9H,1,3-8H2.
What are the key properties of prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate?
prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate has a molecular weight of 442.32 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,1,2,2,3,3,4,10,10,10-decafluorodecane-1-sulfonate is sourced from PubChem (CID 175529302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).