4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid

C15H25F4NO4S — CID 19907538

IUPAC4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid
SMILESC=C(CC(F)(F)C(F)(F)N(C)S(=O)(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C15H25F4NO4S/c1-4-5-6-7-8-9-10-25(23,24)20(3)15(18,19)14(16,17)11-12(2)13(21)22/h2,4-11H2,1,3H3,(H,21,22)
InChIKeyOILJQTPGVMPYCP-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.87
Rot. Bonds13

About 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid

4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid (PubChem CID 19907538) has the molecular formula C15H25F4NO4S and a molecular weight of 391.43 g/mol. Its IUPAC name is 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid.

Molecular Properties

Compound Name4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid
PubChem CID19907538
Molecular FormulaC15H25F4NO4S
Molecular Weight391.43 g/mol
Exact Mass391.14
IUPAC Name4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid
SMILESC=C(CC(F)(F)C(F)(F)N(C)S(=O)(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C15H25F4NO4S/c1-4-5-6-7-8-9-10-25(23,24)20(3)15(18,19)14(16,17)11-12(2)13(21)22/h2,4-11H2,1,3H3,(H,21,22)
InChIKeyOILJQTPGVMPYCP-UHFFFAOYSA-N
XLogP3.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(1,1,2,2-tetrafluoro-3-oxobutyl)octane-1-sulfonamide
CID 57317252
5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid
CID 88651981
5-(butylsulfonylamino)-4,4,5,5-tetrafluoro-2-methylidenepentanoic acid
CID 87902551
(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid
CID 87611333
N,N-dimethylheptane-1-sulfonamide
CID 118391256
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
CID 118453604
N-butylsulfonyl-N-methylhexane-1-sulfonamide
CID 167138373
N-ethyl-N-methylheptane-1-sulfonamide
CID 131966885
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneheptanoic acid
CID 87445521
N-fluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
CID 174490658
N,N-dioctyldodecane-1-sulfonamide
CID 15510197

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid?
The IUPAC name of 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid (CID 19907538) is 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid.
What is the SMILES notation for 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid?
The canonical SMILES for 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid is C=C(CC(F)(F)C(F)(F)N(C)S(=O)(=O)CCCCCCCC)C(=O)O.
What is the InChIKey of 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid?
The InChIKey is OILJQTPGVMPYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F4NO4S/c1-4-5-6-7-8-9-10-25(23,24)20(3)15(18,19)14(16,17)11-12(2)13(21)22/h2,4-11H2,1,3H3,(H,21,22).
What are the key properties of 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid?
4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.87, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid is sourced from PubChem (CID 19907538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).