1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid

C32H62O6S — CID 91370495

IUPAC1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid
SMILESCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCC)S(=O)O
InChIInChI=1S/C32H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-31(33)29-30(39(35)36)32(34)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,35,36)
InChIKeyWZUBZGWVEFZHOX-UHFFFAOYSA-N
MW574.91 g/mol
LogP9.46
Rot. Bonds30

About 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid

1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid (PubChem CID 91370495) has the molecular formula C32H62O6S and a molecular weight of 574.91 g/mol. Its IUPAC name is 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid.

Molecular Properties

Compound Name1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid
PubChem CID91370495
Molecular FormulaC32H62O6S
Molecular Weight574.91 g/mol
Exact Mass574.43
IUPAC Name1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid
SMILESCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCC)S(=O)O
InChIInChI=1S/C32H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-31(33)29-30(39(35)36)32(34)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,35,36)
InChIKeyWZUBZGWVEFZHOX-UHFFFAOYSA-N
XLogP9.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.91
LogP ≤ 59.46
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'}

Analyze 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic 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

4-dodecoxy-4-oxo-3-sulfinobutanoic acid
CID 56991671
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
1,6-dioctadecoxy-1,6-dioxohexane-3-sulfinic acid
CID 175445721
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
nonyl 3-methylbutanoate
CID 5463914
dihexyl 2-ethylbutanedioate
CID 138539583
dodecyl 3-hydroxybutanoate
CID 18955122
tridecyl 3,3-bis(sulfanyl)propanoate
CID 123399536
1-oxo-1-pentoxybutane-2-sulfinate
CID 91361267
CID 5483976
CID 5483976
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid?
The IUPAC name of 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid (CID 91370495) is 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid.
What is the SMILES notation for 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid?
The canonical SMILES for 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid is CCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCC)S(=O)O.
What is the InChIKey of 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid?
The InChIKey is WZUBZGWVEFZHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62O6S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-31(33)29-30(39(35)36)32(34)38-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30H,3-29H2,1-2H3,(H,35,36).
What are the key properties of 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid?
1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid has a molecular weight of 574.91 g/mol, XLogP of 9.46, 30 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfinic acid is sourced from PubChem (CID 91370495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).