1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate

C13H24FNO6S — CID 172805935

IUPAC1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)OF
InChIInChI=1S/C13H24FNO6S/c1-2-3-4-5-6-7-10-22(18,19)21-12(16)9-8-11(15)13(17)20-14/h11H,2-10,15H2,1H3/t11-/m0/s1
InChIKeyRMXRHYHHOUJQIW-NSHDSACASA-N
MW341.40 g/mol
LogP1.76
Rot. Bonds12

About 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate

1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate (PubChem CID 172805935) has the molecular formula C13H24FNO6S and a molecular weight of 341.40 g/mol. Its IUPAC name is 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate.

Molecular Properties

Compound Name1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate
PubChem CID172805935
Molecular FormulaC13H24FNO6S
Molecular Weight341.40 g/mol
Exact Mass341.13
IUPAC Name1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate
SMILESCCCCCCCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)OF
InChIInChI=1S/C13H24FNO6S/c1-2-3-4-5-6-7-10-22(18,19)21-12(16)9-8-11(15)13(17)20-14/h11H,2-10,15H2,1H3/t11-/m0/s1
InChIKeyRMXRHYHHOUJQIW-NSHDSACASA-N
XLogP1.76
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate?
The IUPAC name of 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate (CID 172805935) is 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate.
What is the SMILES notation for 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate?
The canonical SMILES for 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate is CCCCCCCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)OF.
What is the InChIKey of 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate?
The InChIKey is RMXRHYHHOUJQIW-NSHDSACASA-N. The full InChI is InChI=1S/C13H24FNO6S/c1-2-3-4-5-6-7-10-22(18,19)21-12(16)9-8-11(15)13(17)20-14/h11H,2-10,15H2,1H3/t11-/m0/s1.
What are the key properties of 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate?
1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate has a molecular weight of 341.40 g/mol, XLogP of 1.76, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate is sourced from PubChem (CID 172805935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).