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

C35H62O8S — CID 163663729

IUPAC1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
SMILESCCCCCCCCCOc1ccccc1.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S.C15H24O/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;1-2-3-4-5-6-7-11-14-16-15-12-9-8-10-13-15/h18H,3-17H2,1-2H3,(H,23,24,25);8-10,12-13H,2-7,11,14H2,1H3
InChIKeyIWOJVFBGUPNPQO-UHFFFAOYSA-N
MW642.94 g/mol
LogP9.26
Rot. Bonds27

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

1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene (PubChem CID 163663729) has the molecular formula C35H62O8S and a molecular weight of 642.94 g/mol. Its IUPAC name is 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene.

Molecular Properties

Compound Name1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
PubChem CID163663729
Molecular FormulaC35H62O8S
Molecular Weight642.94 g/mol
Exact Mass642.42
IUPAC Name1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene
SMILESCCCCCCCCCOc1ccccc1.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O
InChIInChI=1S/C20H38O7S.C15H24O/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;1-2-3-4-5-6-7-11-14-16-15-12-9-8-10-13-15/h18H,3-17H2,1-2H3,(H,23,24,25);8-10,12-13H,2-7,11,14H2,1H3
InChIKeyIWOJVFBGUPNPQO-UHFFFAOYSA-N
XLogP9.26
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.94
LogP ≤ 59.26
H-Bond Donors ≤ 51
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-dodecoxy-1,4-dioxo-4-(3-phenoxypropoxy)butane-2-sulfonic acid
CID 150870435
CID 172729271
CID 172729271
1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid
CID 154000492
benzamide;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid
CID 175096077
1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
CID 87803052
CID 87803052
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
1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
CID 151237317
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233

Frequently Asked Questions

What is the IUPAC name of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene?
The IUPAC name of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene (CID 163663729) is 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene.
What is the SMILES notation for 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene?
The canonical SMILES for 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene is CCCCCCCCCOc1ccccc1.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O.
What is the InChIKey of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene?
The InChIKey is IWOJVFBGUPNPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C15H24O/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;1-2-3-4-5-6-7-11-14-16-15-12-9-8-10-13-15/h18H,3-17H2,1-2H3,(H,23,24,25);8-10,12-13H,2-7,11,14H2,1H3.
What are the key properties of 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene?
1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene has a molecular weight of 642.94 g/mol, XLogP of 9.26, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;nonoxybenzene is sourced from PubChem (CID 163663729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).