sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide

C8H11F3NNaO6S2 — CID 162420868

IUPACsodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[Na+]
InChIInChI=1S/C8H11F3NO6S2.Na/c1-6(2)7(13)18-4-3-5-19(14,15)12-20(16,17)8(9,10)11;/h1,3-5H2,2H3;/q-1;+1
InChIKeyYNFJUIGADHOGMH-UHFFFAOYSA-N
MW361.30 g/mol
LogP-1.95
Rot. Bonds7

About sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide

sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 162420868) has the molecular formula C8H11F3NNaO6S2 and a molecular weight of 361.30 g/mol. Its IUPAC name is sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Namesodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID162420868
Molecular FormulaC8H11F3NNaO6S2
Molecular Weight361.30 g/mol
Exact Mass360.99
IUPAC Namesodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[Na+]
InChIInChI=1S/C8H11F3NO6S2.Na/c1-6(2)7(13)18-4-3-5-19(14,15)12-20(16,17)8(9,10)11;/h1,3-5H2,2H3;/q-1;+1
InChIKeyYNFJUIGADHOGMH-UHFFFAOYSA-N
XLogP-1.95
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 5-1.95
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'}

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Related Compounds

3-(2-methylprop-2-enoyloxy)propylsulfonyl-(1,1,2,2,2-pentafluoroethylsulfonyl)azanide
CID 170776197
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-methylprop-2-enoate
CID 58364089
bis(trifluoromethylsulfonyl)azanide;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]pyrrolidin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
CID 162768222
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
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-(trifluoromethylsulfonylsulfamoyl)ethyl 2-methylprop-2-enoate
CID 88911957
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]ethanesulfonate
CID 58352325
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150

Frequently Asked Questions

What is the IUPAC name of sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide (CID 162420868) is sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide is C=C(C)C(=O)OCCCS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.[Na+].
What is the InChIKey of sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is YNFJUIGADHOGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3NO6S2.Na/c1-6(2)7(13)18-4-3-5-19(14,15)12-20(16,17)8(9,10)11;/h1,3-5H2,2H3;/q-1;+1.
What are the key properties of sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide?
sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 361.30 g/mol, XLogP of -1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(2-methylprop-2-enoyloxy)propylsulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 162420868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).