methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride

C17H26FNO8S — CID 159437706

IUPACmethane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
SMILESC.COC(C)C(=O)OC(CCC(=O)Nc1ccccc1S(=O)(=O)O)C(C)=O.F
InChIInChI=1S/C16H21NO8S.CH4.FH/c1-10(18)13(25-16(20)11(2)24-3)8-9-15(19)17-12-6-4-5-7-14(12)26(21,22)23;;/h4-7,11,13H,8-9H2,1-3H3,(H,17,19)(H,21,22,23);1H4;1H
InChIKeyLRTZZTJERCDVML-UHFFFAOYSA-N
MW423.46 g/mol
LogP1.98
Rot. Bonds9

About methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride

methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride (PubChem CID 159437706) has the molecular formula C17H26FNO8S and a molecular weight of 423.46 g/mol. Its IUPAC name is methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride.

Molecular Properties

Compound Namemethane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
PubChem CID159437706
Molecular FormulaC17H26FNO8S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Namemethane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
SMILESC.COC(C)C(=O)OC(CCC(=O)Nc1ccccc1S(=O)(=O)O)C(C)=O.F
InChIInChI=1S/C16H21NO8S.CH4.FH/c1-10(18)13(25-16(20)11(2)24-3)8-9-15(19)17-12-6-4-5-7-14(12)26(21,22)23;;/h4-7,11,13H,8-9H2,1-3H3,(H,17,19)(H,21,22,23);1H4;1H
InChIKeyLRTZZTJERCDVML-UHFFFAOYSA-N
XLogP1.98
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.98
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

methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 157141421
[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
CID 159295732
methane;2-[[3-[2-(2-methoxypropanoyloxy)ethyl]-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride
CID 159216229
2-[[3-acetyl-6-(2-methoxypropanoyloxy)hexanoyl]amino]benzenesulfonic acid
CID 58838665
2-[(3-ethyl-3-methoxy-4-oxopentanoyl)amino]benzenesulfonic acid;methane;3-methoxypentan-2-one;hydrofluoride
CID 158882060
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
[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
CID 58749996
methane;3-methoxybutan-2-one;methyl 2-[(3-methoxy-3-methyl-4-oxopentanoyl)amino]benzenesulfonate;molecular hydrogen
CID 162048578
4-amino-3-methoxy-N-[2-(methylsulfamoyl)phenyl]butanamide
CID 103154438
3-amino-N-(2-sulfamoylphenyl)propanamide
CID 10705385
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459

Frequently Asked Questions

What is the IUPAC name of methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
The IUPAC name of methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride (CID 159437706) is methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride.
What is the SMILES notation for methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
The canonical SMILES for methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride is C.COC(C)C(=O)OC(CCC(=O)Nc1ccccc1S(=O)(=O)O)C(C)=O.F.
What is the InChIKey of methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
The InChIKey is LRTZZTJERCDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO8S.CH4.FH/c1-10(18)13(25-16(20)11(2)24-3)8-9-15(19)17-12-6-4-5-7-14(12)26(21,22)23;;/h4-7,11,13H,8-9H2,1-3H3,(H,17,19)(H,21,22,23);1H4;1H.
What are the key properties of methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride?
methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride has a molecular weight of 423.46 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[[4-(2-methoxypropanoyloxy)-5-oxohexanoyl]amino]benzenesulfonic acid;hydrofluoride is sourced from PubChem (CID 159437706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).