potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate

C16H29KO7S — CID 58122610

IUPACpotassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H30O7S.K/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyRHNSLDDWADBTHE-UHFFFAOYSA-M
MW404.57 g/mol
LogP-0.46
Rot. Bonds14

About potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate

potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate (PubChem CID 58122610) has the molecular formula C16H29KO7S and a molecular weight of 404.57 g/mol. Its IUPAC name is potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namepotassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
PubChem CID58122610
Molecular FormulaC16H29KO7S
Molecular Weight404.57 g/mol
Exact Mass404.13
IUPAC Namepotassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H30O7S.K/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1
InChIKeyRHNSLDDWADBTHE-UHFFFAOYSA-M
XLogP-0.46
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
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

lithium 1,4-dioxo-1,4-di(tetradecoxy)butane-2-sulfonate
CID 172846113
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;silane
CID 173418135
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
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-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
sodium 1-hexoxy-1-oxotetradecane-2-sulfonate
CID 101190657
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
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
CID 159705596
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;pyrimidine-2-sulfonamide
CID 88651036

Frequently Asked Questions

What is the IUPAC name of potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
The IUPAC name of potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate (CID 58122610) is potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate is CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
The InChIKey is RHNSLDDWADBTHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O7S.K/c1-3-5-7-9-11-22-15(17)13-14(24(19,20)21)16(18)23-12-10-8-6-4-2;/h14H,3-13H2,1-2H3,(H,19,20,21);/q;+1/p-1.
What are the key properties of potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate?
potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate has a molecular weight of 404.57 g/mol, XLogP of -0.46, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,4-dihexoxy-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 58122610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).