5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid

C14H26FNO4S — CID 88651981

IUPAC5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(F)S(=O)(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C14H26FNO4S/c1-3-4-5-6-7-8-12-21(19,20)16(15)11-9-10-13(2)14(17)18/h2-12H2,1H3,(H,17,18)
InChIKeyHHJVOQNZRJTMHG-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.28
Rot. Bonds13

About 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid

5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid (PubChem CID 88651981) has the molecular formula C14H26FNO4S and a molecular weight of 323.43 g/mol. Its IUPAC name is 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid.

Molecular Properties

Compound Name5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid
PubChem CID88651981
Molecular FormulaC14H26FNO4S
Molecular Weight323.43 g/mol
Exact Mass323.16
IUPAC Name5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid
SMILESC=C(CCCN(F)S(=O)(=O)CCCCCCCC)C(=O)O
InChIInChI=1S/C14H26FNO4S/c1-3-4-5-6-7-8-12-21(19,20)16(15)11-9-10-13(2)14(17)18/h2-12H2,1H3,(H,17,18)
InChIKeyHHJVOQNZRJTMHG-UHFFFAOYSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.28
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-halo', 'substructure': 'N/A'}

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Related Compounds

N-fluoro-N-(2-hydroxyethyl)octane-1-sulfonamide
CID 174490658
5-(dioctylamino)-2-methylidenepentanoic acid
CID 22725816
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidenehexanoic acid;zinc
CID 174824467
4,4,5,5-tetrafluoro-2-methylidene-5-[methyl(octylsulfonyl)amino]pentanoic acid
CID 19907538
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
4-(dihexylamino)-2-methylidenebutanoic acid
CID 54357423
ethane;2-methylidenehexanoic acid
CID 162072915
7-hexoxy-2-methylideneheptanoic acid
CID 141336232
2-methylidenebutanoic acid;2-methylidenehexanoic acid
CID 87730844
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
CID 118453604

Frequently Asked Questions

What is the IUPAC name of 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid?
The IUPAC name of 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid (CID 88651981) is 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid.
What is the SMILES notation for 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid?
The canonical SMILES for 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid is C=C(CCCN(F)S(=O)(=O)CCCCCCCC)C(=O)O.
What is the InChIKey of 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid?
The InChIKey is HHJVOQNZRJTMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26FNO4S/c1-3-4-5-6-7-8-12-21(19,20)16(15)11-9-10-13(2)14(17)18/h2-12H2,1H3,(H,17,18).
What are the key properties of 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid?
5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.28, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[fluoro(octylsulfonyl)amino]-2-methylidenepentanoic acid is sourced from PubChem (CID 88651981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).