3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid

C14H19F13N2O6S2 — CID 165364733

IUPAC3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid
SMILESCN(C)CC(O)CN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F13N2O6S2/c1-28(2)6-8(30)7-29(4-3-5-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,30H,3-7H2,1-2H3,(H,31,32,33)
InChIKeyHHUVMQVUUWHYOQ-UHFFFAOYSA-N
MW622.42 g/mol
LogP2.51
Rot. Bonds14

About 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid

3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid (PubChem CID 165364733) has the molecular formula C14H19F13N2O6S2 and a molecular weight of 622.42 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid
PubChem CID165364733
Molecular FormulaC14H19F13N2O6S2
Molecular Weight622.42 g/mol
Exact Mass622.05
IUPAC Name3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid
SMILESCN(C)CC(O)CN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F13N2O6S2/c1-28(2)6-8(30)7-29(4-3-5-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,30H,3-7H2,1-2H3,(H,31,32,33)
InChIKeyHHUVMQVUUWHYOQ-UHFFFAOYSA-N
XLogP2.51
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide
CID 130342982
1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-hydroxy-3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propyl]-N-methylbutane-1-sulfonamide
CID 131726187
2-hydroxyethyl-dimethyl-[3-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl(3-sulfopropyl)amino]propyl]azanium
CID 139595892
2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethanesulfonic acid
CID 165364293
azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 170842522
3-[dimethyl-[3-[1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl(3-sulfopropyl)amino]propyl]azaniumyl]propane-1-sulfonate
CID 171040206
3-[carboxymethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecylsulfonyl)amino]propyl-dimethyl-(3-sulfopropyl)azanium
CID 163324006
azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
CID 138396267
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(4-hydroxybutyl)octane-1-sulfonamide
CID 54141901
N-[3-(dimethylamino)propyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(triethoxysilylmethyl)octane-1-sulfonamide
CID 141400055
2-hydroxyethyl-[3-[(2-hydroxy-3-sulfopropyl)-(1,1,2,2,2-pentafluoroethylsulfonyl)amino]propyl]-dimethylazanium
CID 163324432
3-[2-[3-[dimethyl(oxido)azaniumyl]propyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-N,N-dimethylpropan-1-amine oxide
CID 165364433

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid (CID 165364733) is 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid is CN(C)CC(O)CN(CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid?
The InChIKey is HHUVMQVUUWHYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F13N2O6S2/c1-28(2)6-8(30)7-29(4-3-5-36(31,32)33)37(34,35)14(26,27)12(21,22)10(17,18)9(15,16)11(19,20)13(23,24)25/h8,30H,3-7H2,1-2H3,(H,31,32,33).
What are the key properties of 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid?
3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid has a molecular weight of 622.42 g/mol, XLogP of 2.51, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)-2-hydroxypropyl]-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 165364733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).