1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid

C22H34O7S — CID 154000492

IUPAC1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C22H34O7S/c1-2-3-4-5-6-7-8-9-10-14-17-28-22(24)20(30(25,26)27)18-21(23)29-19-15-12-11-13-16-19/h11-13,15-16,20H,2-10,14,17-18H2,1H3,(H,25,26,27)
InChIKeyAMLIKKCWRCUCOD-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.70
Rot. Bonds16

About 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid

1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid (PubChem CID 154000492) has the molecular formula C22H34O7S and a molecular weight of 442.57 g/mol. Its IUPAC name is 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid.

Molecular Properties

Compound Name1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid
PubChem CID154000492
Molecular FormulaC22H34O7S
Molecular Weight442.57 g/mol
Exact Mass442.20
IUPAC Name1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)Oc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C22H34O7S/c1-2-3-4-5-6-7-8-9-10-14-17-28-22(24)20(30(25,26)27)18-21(23)29-19-15-12-11-13-16-19/h11-13,15-16,20H,2-10,14,17-18H2,1H3,(H,25,26,27)
InChIKeyAMLIKKCWRCUCOD-UHFFFAOYSA-N
XLogP4.70
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
1,4-dioxo-4-phenoxy-1-propoxybutane-2-sulfonic acid
CID 151237317
CID 172729271
CID 172729271
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
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
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid?
The IUPAC name of 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid (CID 154000492) is 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid.
What is the SMILES notation for 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid?
The canonical SMILES for 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid is CCCCCCCCCCCCOC(=O)C(CC(=O)Oc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid?
The InChIKey is AMLIKKCWRCUCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O7S/c1-2-3-4-5-6-7-8-9-10-14-17-28-22(24)20(30(25,26)27)18-21(23)29-19-15-12-11-13-16-19/h11-13,15-16,20H,2-10,14,17-18H2,1H3,(H,25,26,27).
What are the key properties of 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid?
1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid has a molecular weight of 442.57 g/mol, XLogP of 4.70, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecoxy-1,4-dioxo-4-phenoxybutane-2-sulfonic acid is sourced from PubChem (CID 154000492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).