2-(2-ethylhexyl)-2-sulfobutanedioic acid

C12H22O7S — CID 18672763

IUPAC2-(2-ethylhexyl)-2-sulfobutanedioic acid
SMILESCCCCC(CC)CC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-3-5-6-9(4-2)7-12(11(15)16,8-10(13)14)20(17,18)19/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyRZCXRDBYLLLRKH-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.78
Rot. Bonds10

About 2-(2-ethylhexyl)-2-sulfobutanedioic acid

2-(2-ethylhexyl)-2-sulfobutanedioic acid (PubChem CID 18672763) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-(2-ethylhexyl)-2-sulfobutanedioic acid
PubChem CID18672763
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name2-(2-ethylhexyl)-2-sulfobutanedioic acid
SMILESCCCCC(CC)CC(CC(=O)O)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-3-5-6-9(4-2)7-12(11(15)16,8-10(13)14)20(17,18)19/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyRZCXRDBYLLLRKH-UHFFFAOYSA-N
XLogP1.78
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.78
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexyl)-2-sulfobutanedioic acid?
The IUPAC name of 2-(2-ethylhexyl)-2-sulfobutanedioic acid (CID 18672763) is 2-(2-ethylhexyl)-2-sulfobutanedioic acid.
What is the SMILES notation for 2-(2-ethylhexyl)-2-sulfobutanedioic acid?
The canonical SMILES for 2-(2-ethylhexyl)-2-sulfobutanedioic acid is CCCCC(CC)CC(CC(=O)O)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-(2-ethylhexyl)-2-sulfobutanedioic acid?
The InChIKey is RZCXRDBYLLLRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c1-3-5-6-9(4-2)7-12(11(15)16,8-10(13)14)20(17,18)19/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 2-(2-ethylhexyl)-2-sulfobutanedioic acid?
2-(2-ethylhexyl)-2-sulfobutanedioic acid has a molecular weight of 310.37 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexyl)-2-sulfobutanedioic acid is sourced from PubChem (CID 18672763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).