1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide

C10H10F13NO3S — CID 141055320

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
SMILESO=S(=O)(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NO3S/c11-5(12,7(15,16)9(19,20)21)6(13,14)8(17,18)10(22,23)28(26,27)24-3-1-2-4-25/h24-25H,1-4H2
InChIKeyVDXJTOKBBFENIA-UHFFFAOYSA-N
MW471.24 g/mol
LogP3.37
Rot. Bonds10

About 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide (PubChem CID 141055320) has the molecular formula C10H10F13NO3S and a molecular weight of 471.24 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
PubChem CID141055320
Molecular FormulaC10H10F13NO3S
Molecular Weight471.24 g/mol
Exact Mass471.02
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide
SMILESO=S(=O)(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F13NO3S/c11-5(12,7(15,16)9(19,20)21)6(13,14)8(17,18)10(22,23)28(26,27)24-3-1-2-4-25/h24-25H,1-4H2
InChIKeyVDXJTOKBBFENIA-UHFFFAOYSA-N
XLogP3.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.24
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 165364439
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CID 165364501
carboxymethyl-dimethyl-[3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfonylamino)propyl]azanium
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N-[6-amino-4-(2-aminoethyl)hexyl]-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
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1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-[3-(2-methylpropylamino)propyl]hexane-1-sulfonamide
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azanium 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)ethanolate
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1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-hydroxyprop-2-enyl)octane-1-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide (CID 141055320) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide is O=S(=O)(NCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide?
The InChIKey is VDXJTOKBBFENIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F13NO3S/c11-5(12,7(15,16)9(19,20)21)6(13,14)8(17,18)10(22,23)28(26,27)24-3-1-2-4-25/h24-25H,1-4H2.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide has a molecular weight of 471.24 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-(4-hydroxybutyl)hexane-1-sulfonamide is sourced from PubChem (CID 141055320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).