6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride

C17H26FNO4S — CID 144702364

IUPAC6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
SMILESCC(=O)CCCCCSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C17H26FNO4S/c1-13(20)8-4-3-7-11-24-14-12-16(22)19(17(14)23)10-6-2-5-9-15(18)21/h14H,2-12H2,1H3
InChIKeyGNJKAZHUNJHCPK-UHFFFAOYSA-N
MW359.46 g/mol
LogP3.05
Rot. Bonds13

About 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride

6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride (PubChem CID 144702364) has the molecular formula C17H26FNO4S and a molecular weight of 359.46 g/mol. Its IUPAC name is 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride.

Molecular Properties

Compound Name6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
PubChem CID144702364
Molecular FormulaC17H26FNO4S
Molecular Weight359.46 g/mol
Exact Mass359.16
IUPAC Name6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride
SMILESCC(=O)CCCCCSC1CC(=O)N(CCCCCC(=O)F)C1=O
InChIInChI=1S/C17H26FNO4S/c1-13(20)8-4-3-7-11-24-14-12-16(22)19(17(14)23)10-6-2-5-9-15(18)21/h14H,2-12H2,1H3
InChIKeyGNJKAZHUNJHCPK-UHFFFAOYSA-N
XLogP3.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
The IUPAC name of 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride (CID 144702364) is 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride.
What is the SMILES notation for 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
The canonical SMILES for 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride is CC(=O)CCCCCSC1CC(=O)N(CCCCCC(=O)F)C1=O.
What is the InChIKey of 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
The InChIKey is GNJKAZHUNJHCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4S/c1-13(20)8-4-3-7-11-24-14-12-16(22)19(17(14)23)10-6-2-5-9-15(18)21/h14H,2-12H2,1H3.
What are the key properties of 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride?
6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride has a molecular weight of 359.46 g/mol, XLogP of 3.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-dioxo-3-(6-oxoheptylsulfanyl)pyrrolidin-1-yl]hexanoyl fluoride is sourced from PubChem (CID 144702364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).