1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide

C10H14F9NO4S — CID 130342982

IUPAC1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide
SMILESCC(O)CN(CCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F9NO4S/c1-6(22)5-20(3-2-4-21)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h6,21-22H,2-5H2,1H3
InChIKeyDQTZAMZLTMUYNM-UHFFFAOYSA-N
MW415.27 g/mol
LogP1.81
Rot. Bonds9

About 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide

1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide (PubChem CID 130342982) has the molecular formula C10H14F9NO4S and a molecular weight of 415.27 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide
PubChem CID130342982
Molecular FormulaC10H14F9NO4S
Molecular Weight415.27 g/mol
Exact Mass415.05
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide
SMILESCC(O)CN(CCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F9NO4S/c1-6(22)5-20(3-2-4-21)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h6,21-22H,2-5H2,1H3
InChIKeyDQTZAMZLTMUYNM-UHFFFAOYSA-N
XLogP1.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 54141901
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
azanium 2-hydroxy-3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]propane-1-sulfonate
CID 138396267
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
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
2-[3-[2-hydroxyethyl(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propyl-dimethylazaniumyl]ethanolate
CID 171040219
tris(N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyethyl)octane-1-sulfonamide);phosphoric acid
CID 170987659
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
1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-N-(3-oxopropyl)butane-1-sulfonamide
CID 163324775
3-[3-[2-hydroxyethyl(dimethyl)azaniumyl]propyl-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonyl)amino]propane-1-sulfonate
CID 165364448
azane;3-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 170842522
N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]octane-1-sulfonamide
CID 139594225

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide (CID 130342982) is 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide is CC(O)CN(CCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide?
The InChIKey is DQTZAMZLTMUYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F9NO4S/c1-6(22)5-20(3-2-4-21)25(23,24)10(18,19)8(13,14)7(11,12)9(15,16)17/h6,21-22H,2-5H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide?
1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide has a molecular weight of 415.27 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxypropyl)-N-(3-hydroxypropyl)butane-1-sulfonamide is sourced from PubChem (CID 130342982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).