2-benzyl-3,3-diethyl-2-sulfobutanedioic acid

C15H20O7S — CID 171481396

IUPAC2-benzyl-3,3-diethyl-2-sulfobutanedioic acid
SMILESCCC(CC)(C(=O)O)C(Cc1ccccc1)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H20O7S/c1-3-14(4-2,12(16)17)15(13(18)19,23(20,21)22)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyOLDLEPUNFIZABP-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.83
Rot. Bonds8

About 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid

2-benzyl-3,3-diethyl-2-sulfobutanedioic acid (PubChem CID 171481396) has the molecular formula C15H20O7S and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2-benzyl-3,3-diethyl-2-sulfobutanedioic acid
PubChem CID171481396
Molecular FormulaC15H20O7S
Molecular Weight344.38 g/mol
Exact Mass344.09
IUPAC Name2-benzyl-3,3-diethyl-2-sulfobutanedioic acid
SMILESCCC(CC)(C(=O)O)C(Cc1ccccc1)(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C15H20O7S/c1-3-14(4-2,12(16)17)15(13(18)19,23(20,21)22)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22)
InChIKeyOLDLEPUNFIZABP-UHFFFAOYSA-N
XLogP1.83
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.83
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

3,3-dichloro-2-ethyl-2-(hydroxymethyl)-4-phenylbutanoic acid
CID 67745644
lithium;potassium;2-benzyl-2-ethylpropanedioic acid;hydride
CID 174967849
2,2-diethyl-3-methyl-3-phenylbutanoic acid
CID 68577866
2-benzyl-2-hydroxybutanoic acid
CID 22013212
2-hydroxy-1,3-diphenylpropane-2-sulfonic acid
CID 103574168
sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid
CID 175544450
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
2-methyl-1-phenylpropan-2-amine;sulfuric acid
CID 174984746
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441
2-amino-2-benzylpentanoic acid
CID 24974249
2-benzyl-2-methylbutanoate
CID 53446573
2-amino-1-phenylpropan-2-ol;sulfuric acid
CID 69452092

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid?
The IUPAC name of 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid (CID 171481396) is 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid.
What is the SMILES notation for 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid?
The canonical SMILES for 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid is CCC(CC)(C(=O)O)C(Cc1ccccc1)(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid?
The InChIKey is OLDLEPUNFIZABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O7S/c1-3-14(4-2,12(16)17)15(13(18)19,23(20,21)22)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,16,17)(H,18,19)(H,20,21,22).
What are the key properties of 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid?
2-benzyl-3,3-diethyl-2-sulfobutanedioic acid has a molecular weight of 344.38 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3,3-diethyl-2-sulfobutanedioic acid is sourced from PubChem (CID 171481396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).