benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid

C27H45NO8S — CID 175096077

IUPACbenzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.NC(=O)c1ccccc1
InChIInChI=1S/C20H38O7S.C7H7NO/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h18H,3-17H2,1-2H3,(H,23,24,25);1-5H,(H2,8,9)
InChIKeyCBMZNFMHVSHMCG-UHFFFAOYSA-N
MW543.72 g/mol
LogP5.23
Rot. Bonds19

About benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid

benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 175096077) has the molecular formula C27H45NO8S and a molecular weight of 543.72 g/mol. Its IUPAC name is benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Namebenzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID175096077
Molecular FormulaC27H45NO8S
Molecular Weight543.72 g/mol
Exact Mass543.29
IUPAC Namebenzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.NC(=O)c1ccccc1
InChIInChI=1S/C20H38O7S.C7H7NO/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h18H,3-17H2,1-2H3,(H,23,24,25);1-5H,(H2,8,9)
InChIKeyCBMZNFMHVSHMCG-UHFFFAOYSA-N
XLogP5.23
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
CID 163663729
1-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid
CID 150870435
CID 172729271
CID 172729271
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid
CID 154000492
CID 87803052
CID 87803052
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
1,4-didecoxy-1,4-dioxobutane-2-sulfonic acid;tetrabutylazanium
CID 175021440
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
CID 18538186

Frequently Asked Questions

What is the IUPAC name of benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid (CID 175096077) is benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid is CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.NC(=O)c1ccccc1.
What is the InChIKey of benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is CBMZNFMHVSHMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C7H7NO/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;8-7(9)6-4-2-1-3-5-6/h18H,3-17H2,1-2H3,(H,23,24,25);1-5H,(H2,8,9).
What are the key properties of benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid?
benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 543.72 g/mol, XLogP of 5.23, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 175096077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).