1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide

C14H27F4NO6S2 — CID 58961998

IUPAC1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide
SMILESCCCCCCN(CCCCCC)S(=O)(=O)C(F)(F)OC(F)(F)SOOO
InChIInChI=1S/C14H27F4NO6S2/c1-3-5-7-9-11-19(12-10-8-6-4-2)27(21,22)14(17,18)23-13(15,16)26-25-24-20/h20H,3-12H2,1-2H3
InChIKeyNUPPKNRVGVIMFQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.97
Rot. Bonds17

About 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide

1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide (PubChem CID 58961998) has the molecular formula C14H27F4NO6S2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide.

Molecular Properties

Compound Name1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide
PubChem CID58961998
Molecular FormulaC14H27F4NO6S2
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide
SMILESCCCCCCN(CCCCCC)S(=O)(=O)C(F)(F)OC(F)(F)SOOO
InChIInChI=1S/C14H27F4NO6S2/c1-3-5-7-9-11-19(12-10-8-6-4-2)27(21,22)14(17,18)23-13(15,16)26-25-24-20/h20H,3-12H2,1-2H3
InChIKeyNUPPKNRVGVIMFQ-UHFFFAOYSA-N
XLogP4.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide?
The IUPAC name of 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide (CID 58961998) is 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide.
What is the SMILES notation for 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide?
The canonical SMILES for 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide is CCCCCCN(CCCCCC)S(=O)(=O)C(F)(F)OC(F)(F)SOOO.
What is the InChIKey of 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide?
The InChIKey is NUPPKNRVGVIMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F4NO6S2/c1-3-5-7-9-11-19(12-10-8-6-4-2)27(21,22)14(17,18)23-13(15,16)26-25-24-20/h20H,3-12H2,1-2H3.
What are the key properties of 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide?
1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide has a molecular weight of 445.50 g/mol, XLogP of 4.97, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(trioxidanylsulfanyl)methoxy]-1,1-difluoro-N,N-dihexylmethanesulfonamide is sourced from PubChem (CID 58961998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).