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

C12H14F13NO4S — CID 125499013

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F13NO4S/c1-29-5-3-26(4-6-30-2)31(27,28)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-6H2,1-2H3
InChIKeyHEHHZSJJWMGGNV-UHFFFAOYSA-N
MW515.29 g/mol
LogP3.61
Rot. Bonds12

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

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide (PubChem CID 125499013) has the molecular formula C12H14F13NO4S and a molecular weight of 515.29 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide
PubChem CID125499013
Molecular FormulaC12H14F13NO4S
Molecular Weight515.29 g/mol
Exact Mass515.04
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide
SMILESCOCCN(CCOC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F13NO4S/c1-29-5-3-26(4-6-30-2)31(27,28)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-6H2,1-2H3
InChIKeyHEHHZSJJWMGGNV-UHFFFAOYSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.29
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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,N-bis(2-methoxyethyl)hexane-1-sulfonamide?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide (CID 125499013) is 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide is COCCN(CCOC)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 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide?
The InChIKey is HEHHZSJJWMGGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F13NO4S/c1-29-5-3-26(4-6-30-2)31(27,28)12(24,25)10(19,20)8(15,16)7(13,14)9(17,18)11(21,22)23/h3-6H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide?
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide has a molecular weight of 515.29 g/mol, XLogP of 3.61, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N,N-bis(2-methoxyethyl)hexane-1-sulfonamide is sourced from PubChem (CID 125499013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).