4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid

C17H32O7S — CID 89346031

IUPAC4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
SMILESCCCCCCOC(=O)CC(CS(=O)(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C17H32O7S/c1-3-5-7-9-11-23-16(18)13-15(14-25(20,21)22)17(19)24-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,20,21,22)
InChIKeyMFQSXGOOENOQFL-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.13
Rot. Bonds15

About 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid

4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid (PubChem CID 89346031) has the molecular formula C17H32O7S and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
PubChem CID89346031
Molecular FormulaC17H32O7S
Molecular Weight380.50 g/mol
Exact Mass380.19
IUPAC Name4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid
SMILESCCCCCCOC(=O)CC(CS(=O)(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C17H32O7S/c1-3-5-7-9-11-23-16(18)13-15(14-25(20,21)22)17(19)24-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,20,21,22)
InChIKeyMFQSXGOOENOQFL-UHFFFAOYSA-N
XLogP3.13
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium bis(4-dodecoxy-4-oxo-3-(sulfomethyl)butanoate)
CID 158166857
dihexyl 2-ethylbutanedioate
CID 138539583
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
dipropyl 2-heptylbutanedioate
CID 174805118
2-hexacosoxy-2-oxoethanesulfonic acid
CID 86750635
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
4-dodecoxy-1,4-dioxo-1-propoxybutane-2-sulfonic acid
CID 175278383
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid?
The IUPAC name of 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid (CID 89346031) is 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid is CCCCCCOC(=O)CC(CS(=O)(=O)O)C(=O)OCCCCCC.
What is the InChIKey of 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid?
The InChIKey is MFQSXGOOENOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7S/c1-3-5-7-9-11-23-16(18)13-15(14-25(20,21)22)17(19)24-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,20,21,22).
What are the key properties of 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid?
4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid has a molecular weight of 380.50 g/mol, XLogP of 3.13, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-2-hexoxycarbonyl-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 89346031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).