2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride

C24H48FNO8S — CID 158882060

IUPAC2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride
SMILESC.C.C.C.CCC(CC(=O)Nc1ccccc1S(=O)(=O)O)(OC)C(C)=O.CCC(OC)C(C)=O.F
InChIInChI=1S/C14H19NO6S.C6H12O2.4CH4.FH/c1-4-14(21-3,10(2)16)9-13(17)15-11-7-5-6-8-12(11)22(18,19)20;1-4-6(8-3)5(2)7;;;;;/h5-8H,4,9H2,1-3H3,(H,15,17)(H,18,19,20);6H,4H2,1-3H3;4*1H4;1H
InChIKeyJDDMPOOLOBWDRM-UHFFFAOYSA-N
MW529.71 g/mol
LogP5.34
Rot. Bonds10

About 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride

2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride (PubChem CID 158882060) has the molecular formula C24H48FNO8S and a molecular weight of 529.71 g/mol. Its IUPAC name is 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride.

Molecular Properties

Compound Name2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride
PubChem CID158882060
Molecular FormulaC24H48FNO8S
Molecular Weight529.71 g/mol
Exact Mass529.31
IUPAC Name2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride
SMILESC.C.C.C.CCC(CC(=O)Nc1ccccc1S(=O)(=O)O)(OC)C(C)=O.CCC(OC)C(C)=O.F
InChIInChI=1S/C14H19NO6S.C6H12O2.4CH4.FH/c1-4-14(21-3,10(2)16)9-13(17)15-11-7-5-6-8-12(11)22(18,19)20;1-4-6(8-3)5(2)7;;;;;/h5-8H,4,9H2,1-3H3,(H,15,17)(H,18,19,20);6H,4H2,1-3H3;4*1H4;1H
InChIKeyJDDMPOOLOBWDRM-UHFFFAOYSA-N
XLogP5.34
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride?
The IUPAC name of 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride (CID 158882060) is 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride.
What is the SMILES notation for 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride?
The canonical SMILES for 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride is C.C.C.C.CCC(CC(=O)Nc1ccccc1S(=O)(=O)O)(OC)C(C)=O.CCC(OC)C(C)=O.F.
What is the InChIKey of 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride?
The InChIKey is JDDMPOOLOBWDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S.C6H12O2.4CH4.FH/c1-4-14(21-3,10(2)16)9-13(17)15-11-7-5-6-8-12(11)22(18,19)20;1-4-6(8-3)5(2)7;;;;;/h5-8H,4,9H2,1-3H3,(H,15,17)(H,18,19,20);6H,4H2,1-3H3;4*1H4;1H.
What are the key properties of 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride?
2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride has a molecular weight of 529.71 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride is sourced from PubChem (CID 158882060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).