dipotassium;2,3-didecyl-2-sulfopentanedioate

C25H46K2O7S — CID 139794804

IUPACdipotassium;2,3-didecyl-2-sulfopentanedioate
SMILESCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C25H48O7S.2K/c1-3-5-7-9-11-13-15-17-19-22(21-23(26)27)25(24(28)29,33(30,31)32)20-18-16-14-12-10-8-6-4-2;;/h22H,3-21H2,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKeyISZZSAFUALQTRL-UHFFFAOYSA-L
MW568.90 g/mol
LogP-1.81
Rot. Bonds23

About dipotassium;2,3-didecyl-2-sulfopentanedioate

dipotassium;2,3-didecyl-2-sulfopentanedioate (PubChem CID 139794804) has the molecular formula C25H46K2O7S and a molecular weight of 568.90 g/mol. Its IUPAC name is dipotassium;2,3-didecyl-2-sulfopentanedioate.

Molecular Properties

Compound Namedipotassium;2,3-didecyl-2-sulfopentanedioate
PubChem CID139794804
Molecular FormulaC25H46K2O7S
Molecular Weight568.90 g/mol
Exact Mass568.22
IUPAC Namedipotassium;2,3-didecyl-2-sulfopentanedioate
SMILESCCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C25H48O7S.2K/c1-3-5-7-9-11-13-15-17-19-22(21-23(26)27)25(24(28)29,33(30,31)32)20-18-16-14-12-10-8-6-4-2;;/h22H,3-21H2,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;/q;2*+1/p-2
InChIKeyISZZSAFUALQTRL-UHFFFAOYSA-L
XLogP-1.81
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.90
LogP ≤ 5-1.81
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'}

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Related Compounds

disodium;2-sulfo-2,3-di(tetradecyl)pentanedioate
CID 139794845
disodium;2,3-di(hexacosyl)-2-sulfopentanedioate
CID 139794799
2,3-didodecyl-2-sulfopentanedioic acid
CID 139794809
potassium;3-hexadecyl-2-octadecyl-2-sulfobutanedioic acid;hydride
CID 173155049
3-carboxy-2-octyl-2-sulfoundecanoate;methyl(trioctyl)azanium
CID 173095803
azane;2,3-didecyl-2-sulfobutanedioic acid
CID 173238885
azane;2,3-didodecyl-2-sulfobutanedioic acid
CID 173066079
magnesium;2,3-didodecyl-2-sulfobutanedioic acid;hydride
CID 174056116
sodium;2,3-dihexyl-2-sulfobutanedioic acid;hydride
CID 173009804
lithium;sodium;2-octan-3-yl-2-octylpropanedioate
CID 139412058
3-methoxycarbonyl-2-octyl-3-sulfoundecanoic acid
CID 87451305
trisodium;2,3-dioctyl-2-sulfobutanedioate;2-dodecylbenzenesulfonate
CID 173458760

Frequently Asked Questions

What is the IUPAC name of dipotassium;2,3-didecyl-2-sulfopentanedioate?
The IUPAC name of dipotassium;2,3-didecyl-2-sulfopentanedioate (CID 139794804) is dipotassium;2,3-didecyl-2-sulfopentanedioate.
What is the SMILES notation for dipotassium;2,3-didecyl-2-sulfopentanedioate?
The canonical SMILES for dipotassium;2,3-didecyl-2-sulfopentanedioate is CCCCCCCCCCC(CC(=O)[O-])C(CCCCCCCCCC)(C(=O)[O-])S(=O)(=O)O.[K+].[K+].
What is the InChIKey of dipotassium;2,3-didecyl-2-sulfopentanedioate?
The InChIKey is ISZZSAFUALQTRL-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H48O7S.2K/c1-3-5-7-9-11-13-15-17-19-22(21-23(26)27)25(24(28)29,33(30,31)32)20-18-16-14-12-10-8-6-4-2;;/h22H,3-21H2,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;/q;2*+1/p-2.
What are the key properties of dipotassium;2,3-didecyl-2-sulfopentanedioate?
dipotassium;2,3-didecyl-2-sulfopentanedioate has a molecular weight of 568.90 g/mol, XLogP of -1.81, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2,3-didecyl-2-sulfopentanedioate is sourced from PubChem (CID 139794804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).