methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride

C19H30FNO8S — CID 157141421

IUPACmethane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
SMILESC.COC(C)C(=O)OC(CCCC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)O.F
InChIInChI=1S/C18H25NO8S.CH4.FH/c1-12(20)7-6-8-14(27-18(22)13(2)26-3)11-17(21)19-15-9-4-5-10-16(15)28(23,24)25;;/h4-5,9-10,13-14H,6-8,11H2,1-3H3,(H,19,21)(H,23,24,25);1H4;1H
InChIKeyAKFRDDVKTIIQFA-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.76
Rot. Bonds11

About methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride

methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride (PubChem CID 157141421) has the molecular formula C19H30FNO8S and a molecular weight of 451.51 g/mol. Its IUPAC name is methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride.

Molecular Properties

Compound Namemethane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
PubChem CID157141421
Molecular FormulaC19H30FNO8S
Molecular Weight451.51 g/mol
Exact Mass451.17
IUPAC Namemethane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride
SMILESC.COC(C)C(=O)OC(CCCC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)O.F
InChIInChI=1S/C18H25NO8S.CH4.FH/c1-12(20)7-6-8-14(27-18(22)13(2)26-3)11-17(21)19-15-9-4-5-10-16(15)28(23,24)25;;/h4-5,9-10,13-14H,6-8,11H2,1-3H3,(H,19,21)(H,23,24,25);1H4;1H
InChIKeyAKFRDDVKTIIQFA-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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 methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride?
The IUPAC name of methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride (CID 157141421) is methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride.
What is the SMILES notation for methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride?
The canonical SMILES for methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride is C.COC(C)C(=O)OC(CCCC(C)=O)CC(=O)Nc1ccccc1S(=O)(=O)O.F.
What is the InChIKey of methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride?
The InChIKey is AKFRDDVKTIIQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO8S.CH4.FH/c1-12(20)7-6-8-14(27-18(22)13(2)26-3)11-17(21)19-15-9-4-5-10-16(15)28(23,24)25;;/h4-5,9-10,13-14H,6-8,11H2,1-3H3,(H,19,21)(H,23,24,25);1H4;1H.
What are the key properties of methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride?
methane;2-[[3-(2-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride has a molecular weight of 451.51 g/mol, XLogP of 2.76, 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-methoxypropanoyloxy)-7-oxooctanoyl]amino]benzenesulfonic acid;hydrofluoride is sourced from PubChem (CID 157141421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).