1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid

C42H82O6S — CID 175445721

IUPAC1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(CC(=O)OCCCCCCCCCCCCCCCCCC)S(=O)O
InChIInChI=1S/C42H82O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-41(43)36-35-40(49(45)46)39-42(44)48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,45,46)
InChIKeyGUIRNGVGKDAYOJ-UHFFFAOYSA-N
MW715.18 g/mol
LogP13.36
Rot. Bonds40

About 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid

1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid (PubChem CID 175445721) has the molecular formula C42H82O6S and a molecular weight of 715.18 g/mol. Its IUPAC name is 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid.

Molecular Properties

Compound Name1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid
PubChem CID175445721
Molecular FormulaC42H82O6S
Molecular Weight715.18 g/mol
Exact Mass714.58
IUPAC Name1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(CC(=O)OCCCCCCCCCCCCCCCCCC)S(=O)O
InChIInChI=1S/C42H82O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-41(43)36-35-40(49(45)46)39-42(44)48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,45,46)
InChIKeyGUIRNGVGKDAYOJ-UHFFFAOYSA-N
XLogP13.36
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.18
LogP ≤ 513.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

nonyl 4-methyldodecanoate
CID 135391572
1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid
CID 91370495
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dioctadecyl 2-aminopentanedioate
CID 10078023
dihexyl (2R)-2-aminopentanedioate
CID 87498981
ditetradecyl 2-aminopentanedioate
CID 14459260
dioctyl 4-methyloctadecanedioate
CID 87117142
diheptyl 3-methyldodecanedioate
CID 87115928
dioctyl 4-methylicosanedioate
CID 87117346
1-O-heptadecyl 5-O-(2-propylpentyl) pentanedioate
CID 91707772

Frequently Asked Questions

What is the IUPAC name of 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid?
The IUPAC name of 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid (CID 175445721) is 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid.
What is the SMILES notation for 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid?
The canonical SMILES for 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid is CCCCCCCCCCCCCCCCCCOC(=O)CCC(CC(=O)OCCCCCCCCCCCCCCCCCC)S(=O)O.
What is the InChIKey of 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid?
The InChIKey is GUIRNGVGKDAYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-47-41(43)36-35-40(49(45)46)39-42(44)48-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39H2,1-2H3,(H,45,46).
What are the key properties of 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid?
1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid has a molecular weight of 715.18 g/mol, XLogP of 13.36, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid is sourced from PubChem (CID 175445721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).