dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate

C12H20K2O7S — CID 141499570

IUPACdipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate
SMILESCC(C)CC(CC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C12H22O7S.2K/c1-7(2)5-12(11(15)16,6-8(3)4)9(10(13)14)20(17,18)19;;/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyGFQXVGQAFQGXCM-UHFFFAOYSA-L
MW386.55 g/mol
LogP-7.17
Rot. Bonds8

About dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate

dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate (PubChem CID 141499570) has the molecular formula C12H20K2O7S and a molecular weight of 386.55 g/mol. Its IUPAC name is dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate
PubChem CID141499570
Molecular FormulaC12H20K2O7S
Molecular Weight386.55 g/mol
Exact Mass386.02
IUPAC Namedipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate
SMILESCC(C)CC(CC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[K+].[K+]
InChIInChI=1S/C12H22O7S.2K/c1-7(2)5-12(11(15)16,6-8(3)4)9(10(13)14)20(17,18)19;;/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyGFQXVGQAFQGXCM-UHFFFAOYSA-L
XLogP-7.17
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 5-7.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dipotassium;2,2-bis(7-methyloctyl)-3-sulfobutanedioate
CID 141499550
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815
disodium;2,2-dihexyl-3-sulfobutanedioate
CID 87113414
disodium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794813
barium(2+);3-sulfo-2,2-di(tridecyl)butanedioate
CID 157075336
2,2-bis(6-methylheptyl)-3-sulfobutanedioate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 140573022
disodium;2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-3-sulfobutanedioate
CID 138609604
disodium;2,2-di(nonan-5-yl)-3-sulfobutanedioate
CID 139649859
trisodium;2,2-bis(2-ethylhexyl)-3-sulfonatobutanedioate
CID 22320804
trimagnesium bis(2,2-didodecyl-3-sulfonatobutanedioate)
CID 172840324

Frequently Asked Questions

What is the IUPAC name of dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate?
The IUPAC name of dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate (CID 141499570) is dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate.
What is the SMILES notation for dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate?
The canonical SMILES for dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate is CC(C)CC(CC(C)C)(C(=O)[O-])C(C(=O)[O-])S(=O)(=O)O.[K+].[K+].
What is the InChIKey of dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate?
The InChIKey is GFQXVGQAFQGXCM-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O7S.2K/c1-7(2)5-12(11(15)16,6-8(3)4)9(10(13)14)20(17,18)19;;/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate?
dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate has a molecular weight of 386.55 g/mol, XLogP of -7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;2,2-bis(2-methylpropyl)-3-sulfobutanedioate is sourced from PubChem (CID 141499570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).