3-methyl-2-propan-2-yl-2-sulfobutanedioic acid

C8H14O7S — CID 87458697

IUPAC3-methyl-2-propan-2-yl-2-sulfobutanedioic acid
SMILESCC(C)C(C(=O)O)(C(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S/c1-4(2)8(7(11)12,16(13,14)15)5(3)6(9)10/h4-5H,1-3H3,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyGXZMTIGHGAAZOV-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.07
Rot. Bonds5

About 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid

3-methyl-2-propan-2-yl-2-sulfobutanedioic acid (PubChem CID 87458697) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-2-sulfobutanedioic acid
PubChem CID87458697
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name3-methyl-2-propan-2-yl-2-sulfobutanedioic acid
SMILESCC(C)C(C(=O)O)(C(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S/c1-4(2)8(7(11)12,16(13,14)15)5(3)6(9)10/h4-5H,1-3H3,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyGXZMTIGHGAAZOV-UHFFFAOYSA-N
XLogP0.07
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylpropanoic acid;sulfuric acid
CID 160710390
(2R)-2-hydroxy-2,3-dimethylbutanedioic acid
CID 87312032
copper;2-hydroxypropanoic acid;sulfuric acid
CID 10220619
(2S)-2-aminopropanoic acid;sulfuric acid
CID 56932726
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
barium(2+);2-sulfopropanoic acid
CID 54607271
sulfuric acid;tetramethylphosphanium
CID 87132357
3-hydroxy-3-methoxysulfonyloxy-2-methylbutanoic acid
CID 174872694
2,3-bis(2-methylpropyl)-2-sulfobutanedioic acid
CID 11530508
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602
potassium;alumane;hydride;2-hydroxypropanoic acid;sulfuric acid
CID 173178464
chloroform;3,3,3-trichloro-2-methylpropanoic acid
CID 173429800

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid?
The IUPAC name of 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid (CID 87458697) is 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid.
What is the SMILES notation for 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid?
The canonical SMILES for 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid is CC(C)C(C(=O)O)(C(C)C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid?
The InChIKey is GXZMTIGHGAAZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7S/c1-4(2)8(7(11)12,16(13,14)15)5(3)6(9)10/h4-5H,1-3H3,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid?
3-methyl-2-propan-2-yl-2-sulfobutanedioic acid has a molecular weight of 254.26 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-2-sulfobutanedioic acid is sourced from PubChem (CID 87458697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).