sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate

C42H82Cl2F5IN3NaO10S4 — CID 158745960

IUPACsodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate
SMILESCC(C)(F)CCI.CC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)CC(=O)[O-].CC(C)(F)CCS(=O)(=O)Cl.CC(C)(F)CCSC#N.CN(C)CCCCS(=O)(=O)CCC(C)(C)F.O=C([O-])CCl.[Na+]
InChIInChI=1S/C13H26FNO4S.C11H24FNO2S.C6H10FNS.C5H10ClFO2S.C5H10FI.C2H3ClO2.Na/c1-13(2,14)7-10-20(18,19)9-6-5-8-15(3,4)11-12(16)17;1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4;1-6(2,7)3-4-9-5-8;1-5(2,7)3-4-10(6,8)9;1-5(2,6)3-4-7;3-1-2(4)5;/h5-11H2,1-4H3;5-10H2,1-4H3;3-4H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;1H2,(H,4,5);/q;;;;;;+1/p-1
InChIKeyIMWSPMBAYKEIRT-UHFFFAOYSA-M
MW1233.19 g/mol
LogP4.60
Rot. Bonds27

About sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate

sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate (PubChem CID 158745960) has the molecular formula C42H82Cl2F5IN3NaO10S4 and a molecular weight of 1233.19 g/mol. Its IUPAC name is sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate.

Molecular Properties

Compound Namesodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate
PubChem CID158745960
Molecular FormulaC42H82Cl2F5IN3NaO10S4
Molecular Weight1233.19 g/mol
Exact Mass1231.31
IUPAC Namesodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate
SMILESCC(C)(F)CCI.CC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)CC(=O)[O-].CC(C)(F)CCS(=O)(=O)Cl.CC(C)(F)CCSC#N.CN(C)CCCCS(=O)(=O)CCC(C)(C)F.O=C([O-])CCl.[Na+]
InChIInChI=1S/C13H26FNO4S.C11H24FNO2S.C6H10FNS.C5H10ClFO2S.C5H10FI.C2H3ClO2.Na/c1-13(2,14)7-10-20(18,19)9-6-5-8-15(3,4)11-12(16)17;1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4;1-6(2,7)3-4-9-5-8;1-5(2,7)3-4-10(6,8)9;1-5(2,6)3-4-7;3-1-2(4)5;/h5-11H2,1-4H3;5-10H2,1-4H3;3-4H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;1H2,(H,4,5);/q;;;;;;+1/p-1
InChIKeyIMWSPMBAYKEIRT-UHFFFAOYSA-M
XLogP4.60
TPSA209.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.19
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate with MolForge

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Launch Full Analysis

Related Compounds

4-(7-fluoro-7-methyloctyl)sulfonyl-N,N-dimethylbutan-1-amine
CID 159740001
sodium;2-chloroacetate;N-[3-(dimethylamino)propyl]-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propane-1-sulfonamide;2-[dimethyl-[3-[[6,6,6-trifluoro-5-(trifluoromethyl)hexyl]sulfonylamino]propyl]azaniumyl]acetate
CID 159202375
carboxymethyl-dimethyl-[4-[3,4,4,4-tetrafluoro-3-(trifluoromethyl)butyl]sulfonylbutyl]azanium
CID 123774725
2-[dimethyl-[3-[(4,5,5,5-tetrafluoro-4-methylpentyl)sulfonylamino]propyl]azaniumyl]acetate
CID 159285219
3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexane-1-sulfonyl chloride;[3,3,5,6,6,6-hexafluoro-5-(trifluoromethyl)hexyl] thiocyanate;molecular chlorine
CID 162206299
sodium;carboxymethyl-dimethyl-[3-[[9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecyl]sulfonylamino]propyl]azanium;2-chloroacetate;N-[3-(dimethylamino)propyl]-9,9,11,11,13,14,14,14-octafluoro-7,13-dimethyl-3,5-bis(trifluoromethyl)tetradecane-1-sulfonamide
CID 162192131
sodium;3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]-N,N-dimethylpropan-1-amine;2-[3-[bis[[tert-butyl(dimethyl)silyl]oxy]-methylsilyl]propyl-dimethylazaniumyl]acetate;2-bromoacetate
CID 159689497
2-[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl(dimethyl)azaniumyl]acetate
CID 165364242
2-(dimethylamino)ethyl-ethyl-dimethylazanium;methane;2,2,2-trifluoroacetate
CID 159986541
2-[dimethyl(4,4,5,5,6,6,7,7,7-nonafluoroheptyl)azaniumyl]acetate
CID 165364898
2-[3-[2-carboxyethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]propyl-dimethylazaniumyl]acetate
CID 165364649
2-[dimethyl-[3-[[7,8,8,8-tetrafluoro-7-methyl-5-(trifluoromethyl)octyl]sulfonylamino]propyl]azaniumyl]acetate
CID 58419097

Frequently Asked Questions

What is the IUPAC name of sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate?
The IUPAC name of sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate (CID 158745960) is sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate.
What is the SMILES notation for sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate?
The canonical SMILES for sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate is CC(C)(F)CCI.CC(C)(F)CCS(=O)(=O)CCCC[N+](C)(C)CC(=O)[O-].CC(C)(F)CCS(=O)(=O)Cl.CC(C)(F)CCSC#N.CN(C)CCCCS(=O)(=O)CCC(C)(C)F.O=C([O-])CCl.[Na+].
What is the InChIKey of sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate?
The InChIKey is IMWSPMBAYKEIRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26FNO4S.C11H24FNO2S.C6H10FNS.C5H10ClFO2S.C5H10FI.C2H3ClO2.Na/c1-13(2,14)7-10-20(18,19)9-6-5-8-15(3,4)11-12(16)17;1-11(2,12)7-10-16(14,15)9-6-5-8-13(3)4;1-6(2,7)3-4-9-5-8;1-5(2,7)3-4-10(6,8)9;1-5(2,6)3-4-7;3-1-2(4)5;/h5-11H2,1-4H3;5-10H2,1-4H3;3-4H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3;1H2,(H,4,5);/q;;;;;;+1/p-1.
What are the key properties of sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate?
sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate has a molecular weight of 1233.19 g/mol, XLogP of 4.60, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloroacetate;3-fluoro-1-iodo-3-methylbutane;3-fluoro-3-methylbutane-1-sulfonyl chloride;2-[4-(3-fluoro-3-methylbutyl)sulfonylbutyl-dimethylazaniumyl]acetate;4-(3-fluoro-3-methylbutyl)sulfonyl-N,N-dimethylbutan-1-amine;(3-fluoro-3-methylbutyl) thiocyanate is sourced from PubChem (CID 158745960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).