2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid

C12H22O7S — CID 11530508

IUPAC2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid
SMILESCC(C)CC(C(=O)O)C(CC(C)C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-7(2)5-9(10(13)14)12(11(15)16,6-8(3)4)20(17,18)19/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyAQGOESLPYKTUDZ-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.49
Rot. Bonds8

About 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid

2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid (PubChem CID 11530508) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid
PubChem CID11530508
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid
SMILESCC(C)CC(C(=O)O)C(CC(C)C)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-7(2)5-9(10(13)14)12(11(15)16,6-8(3)4)20(17,18)19/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyAQGOESLPYKTUDZ-UHFFFAOYSA-N
XLogP1.49
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sodium 1,4-bis-2-ethylhexylsulfosuccinate
CID 126572414
Sodium C-(2-ethylhexyl) C-methyl hydrogen 2-sulphonatosuccinate
CID 56843950
2,3-Dioctyl-2-sulfobutanedioic acid
CID 9988539
2,3-Bis(2-ethylhexyl)-2-sulfobutanedioic acid
CID 18004344
2,3-Dihexyl-2-sulfobutanedioic acid
CID 18327175
2,3-Dipentyl-2-sulfobutanedioic acid
CID 18327177
Disodium;2-(2-ethylhexyl)-2-sulfobutanedioate
CID 18672762
2-(2-Ethylhexyl)-2-sulfobutanedioic acid
CID 18672763
2,3-Dicyclohexyl-2-sulfobutanedioic acid
CID 18759448
Bis(2-ethylhexyl) sulfosuccinic acid
CID 21183292
2,3-Di(octan-3-yl)-2-sulfobutanedioic acid
CID 21249594
Sodium ethylhexyl-sulfosuccinate
CID 88739812

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid?
The IUPAC name of 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid (CID 11530508) is 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid.
What is the SMILES notation for 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid?
The canonical SMILES for 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid is CC(C)CC(C(=O)O)C(CC(C)C)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid?
The InChIKey is AQGOESLPYKTUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c1-7(2)5-9(10(13)14)12(11(15)16,6-8(3)4)20(17,18)19/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid?
2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid has a molecular weight of 310.37 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid is sourced from PubChem (CID 11530508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).