methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride

C19H30FNO8S — CID 159216229

IUPACmethane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
SMILESC.COC(C)C(=O)OCCC(CC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)O.F
InChIInChI=1S/C18H25NO8S.CH4.FH/c1-12(20)10-14(8-9-27-18(22)13(2)26-3)11-17(21)19-15-6-4-5-7-16(15)28(23,24)25;;/h4-7,13-14H,8-11H2,1-3H3,(H,19,21)(H,23,24,25);1H4;1H
InChIKeyKRCJSBDLYXILAF-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.61
Rot. Bonds11

About methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride

methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride (PubChem CID 159216229) has the molecular formula C19H30FNO8S and a molecular weight of 451.51 g/mol. Its IUPAC name is methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride.

Molecular Properties

Compound Namemethane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
PubChem CID159216229
Molecular FormulaC19H30FNO8S
Molecular Weight451.51 g/mol
Exact Mass451.17
IUPAC Namemethane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
SMILESC.COC(C)C(=O)OCCC(CC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)O.F
InChIInChI=1S/C18H25NO8S.CH4.FH/c1-12(20)10-14(8-9-27-18(22)13(2)26-3)11-17(21)19-15-6-4-5-7-16(15)28(23,24)25;;/h4-7,13-14H,8-11H2,1-3H3,(H,19,21)(H,23,24,25);1H4;1H
InChIKeyKRCJSBDLYXILAF-UHFFFAOYSA-N
XLogP2.61
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.61
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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Related Compounds

[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
CID 58749996
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
CID 58838665
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421
methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159437706
4-amino-3-methoxy-N-[2-(methylsulfamoyl)phenyl]butanamide
CID 103154438
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride
CID 158882060
3-amino-N-[2-(difluoromethylsulfonyl)phenyl]butanamide
CID 60843539
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
CID 159295732
2-[[9,9-dimethyl-8-oxo-7-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]-4-oxohexan-2-yl]oxydecanoyl]amino]benzenesulfonic acid
CID 89185610
methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
CID 160988818

Frequently Asked Questions

What is the IUPAC name of methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
The IUPAC name of methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride (CID 159216229) is methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride.
What is the SMILES notation for methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
The canonical SMILES for methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride is C.COC(C)C(=O)OCCC(CC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)O.F.
What is the InChIKey of methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
The InChIKey is KRCJSBDLYXILAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO8S.CH4.FH/c1-12(20)10-14(8-9-27-18(22)13(2)26-3)11-17(21)19-15-6-4-5-7-16(15)28(23,24)25;;/h4-7,13-14H,8-11H2,1-3H3,(H,19,21)(H,23,24,25);1H4;1H.
What are the key properties of methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride has a molecular weight of 451.51 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride is sourced from PubChem (CID 159216229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).