sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride

C12H23NaO7S — CID 173013168

IUPACsodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride
SMILESCC(C)CC(C(=O)O)C(CC(C)C)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H22O7S.Na.H/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);;/q;+1;-1
InChIKeyNILBTDIGSGJCDV-UHFFFAOYSA-N
MW334.37 g/mol
LogP-1.39
Rot. Bonds8

About sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride

sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride (PubChem CID 173013168) has the molecular formula C12H23NaO7S and a molecular weight of 334.37 g/mol. Its IUPAC name is sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride.

Molecular Properties

Compound Namesodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride
PubChem CID173013168
Molecular FormulaC12H23NaO7S
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Namesodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride
SMILESCC(C)CC(C(=O)O)C(CC(C)C)(C(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H22O7S.Na.H/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);;/q;+1;-1
InChIKeyNILBTDIGSGJCDV-UHFFFAOYSA-N
XLogP-1.39
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 5-1.39
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 sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride?
The IUPAC name of sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride (CID 173013168) is sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride.
What is the SMILES notation for sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride?
The canonical SMILES for sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride is CC(C)CC(C(=O)O)C(CC(C)C)(C(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride?
The InChIKey is NILBTDIGSGJCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S.Na.H/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);;/q;+1;-1.
What are the key properties of sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride?
sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride has a molecular weight of 334.37 g/mol, XLogP of -1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid;hydride is sourced from PubChem (CID 173013168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).