hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

C10H13F9O8S3 — CID 160915559

IUPAChept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC=CCCCCCOS(=O)(=O)C(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H13F3O3S.C2F6O5S2/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2H,1,3-7H2;
InChIKeySRIWVXQEUVXFGP-UHFFFAOYSA-N
MW528.39 g/mol
LogP3.30
Rot. Bonds9

About hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate

hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 160915559) has the molecular formula C10H13F9O8S3 and a molecular weight of 528.39 g/mol. Its IUPAC name is hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

Compound Namehept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
PubChem CID160915559
Molecular FormulaC10H13F9O8S3
Molecular Weight528.39 g/mol
Exact Mass527.96
IUPAC Namehept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate
SMILESC=CCCCCCOS(=O)(=O)C(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H13F3O3S.C2F6O5S2/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2H,1,3-7H2;
InChIKeySRIWVXQEUVXFGP-UHFFFAOYSA-N
XLogP3.30
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl trifluoromethanesulfonate;silane
CID 174615184
3-aminopropyl trifluoromethanesulfonate
CID 129180621
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
4-propan-2-yloxybutyl trifluoromethanesulfonate
CID 139845412
4-undec-10-enoxybutane-1-sulfonic acid
CID 151809612
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
2-dec-9-enoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate;2-dodec-11-enoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate;1,1,1,3,3,3-hexafluoro-2-heptadec-16-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-hexadec-15-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-hex-5-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-non-8-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-oct-7-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-pentadec-14-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-tetradec-13-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-tridec-12-enoxycarbonylpropan-2-olate;1,1,1,3,3,3-hexafluoro-2-undec-10-enoxycarbonylpropan-2-olate
CID 163788610
1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate
CID 162509099
2-dec-9-enoxycarbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 162508098
tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
CID 102361363
2-dec-9-enoxyethyl sulfate
CID 123315004
3-methylsulfanylpropyl trifluoromethanesulfonate
CID 131111919

Frequently Asked Questions

What is the IUPAC name of hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The IUPAC name of hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 160915559) is hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate.
What is the SMILES notation for hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The canonical SMILES for hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is C=CCCCCCOS(=O)(=O)C(F)(F)F.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
The InChIKey is SRIWVXQEUVXFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S.C2F6O5S2/c1-2-3-4-5-6-7-14-15(12,13)8(9,10)11;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8/h2H,1,3-7H2;.
What are the key properties of hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate?
hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 528.39 g/mol, XLogP of 3.30, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hept-6-enyl trifluoromethanesulfonate;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 160915559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).