3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide

C9H11F5NO6S2- — CID 170776197

IUPAC3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5NO6S2/c1-6(2)7(16)21-4-3-5-22(17,18)15-23(19,20)9(13,14)8(10,11)12/h1,3-5H2,2H3/q-1
InChIKeyYWQBPWYDEKNOOT-UHFFFAOYSA-N
MW388.31 g/mol
LogP1.68
Rot. Bonds8

About 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide

3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide (PubChem CID 170776197) has the molecular formula C9H11F5NO6S2- and a molecular weight of 388.31 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
PubChem CID170776197
Molecular FormulaC9H11F5NO6S2-
Molecular Weight388.31 g/mol
Exact Mass388.00
IUPAC Name3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5NO6S2/c1-6(2)7(16)21-4-3-5-22(17,18)15-23(19,20)9(13,14)8(10,11)12/h1,3-5H2,2H3/q-1
InChIKeyYWQBPWYDEKNOOT-UHFFFAOYSA-N
XLogP1.68
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
CID 162420868
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
2-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)amino]ethyl 2-methylprop-2-enoate
CID 87903552
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-[3-(2-methylprop-2-enoyloxysulfonyl)propoxysulfonyl]propyl 2-methylprop-2-enoate
CID 174759874
2-[6,7,7,7-tetrafluoro-4-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propyl]-6-(trifluoromethyl)heptyl]sulfonylethyl 2-methylprop-2-enoate
CID 59689350
2-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
[3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentyl] 2-methylprop-2-enoate
CID 135351657
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide (CID 170776197) is 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide is C=C(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
The InChIKey is YWQBPWYDEKNOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5NO6S2/c1-6(2)7(16)21-4-3-5-22(17,18)15-23(19,20)9(13,14)8(10,11)12/h1,3-5H2,2H3/q-1.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide?
3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide has a molecular weight of 388.31 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide is sourced from PubChem (CID 170776197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).