4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate

C8H12O7S-2 — CID 140594232

IUPAC4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C8H14O7S/c1-8(2,3)15-7(11)5(4-6(9)10)16(12,13)14/h5H,4H2,1-3H3,(H,9,10)(H,12,13,14)/p-2
InChIKeyLADVFDLTKNFLTC-UHFFFAOYSA-L
MW252.24 g/mol
LogP-1.62
Rot. Bonds4

About 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate

4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate (PubChem CID 140594232) has the molecular formula C8H12O7S-2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
PubChem CID140594232
Molecular FormulaC8H12O7S-2
Molecular Weight252.24 g/mol
Exact Mass252.03
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
SMILESCC(C)(C)OC(=O)C(CC(=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C8H14O7S/c1-8(2,3)15-7(11)5(4-6(9)10)16(12,13)14/h5H,4H2,1-3H3,(H,9,10)(H,12,13,14)/p-2
InChIKeyLADVFDLTKNFLTC-UHFFFAOYSA-L
XLogP-1.62
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate 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

(3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7016376
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
CID 53428491
1-[(2-methylpropan-2-yl)oxy]-1-oxopent-4-ene-2-sulfonic acid
CID 87208641
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 131740557
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
6-butoxy-4-oxo-3-sulfonatohexanoate
CID 58669244
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
1-O-tert-butyl 4-O-methyl (2R)-2-aminobutanedioate
CID 14352279
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
tert-butyl 2-bromo-3,3-dimethylbutanoate
CID 22003546
tert-butyl 2,2-bis(dimethylamino)acetate
CID 20512349

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate (CID 140594232) is 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate is CC(C)(C)OC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate?
The InChIKey is LADVFDLTKNFLTC-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H14O7S/c1-8(2,3)15-7(11)5(4-6(9)10)16(12,13)14/h5H,4H2,1-3H3,(H,9,10)(H,12,13,14)/p-2.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate?
4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate has a molecular weight of 252.24 g/mol, XLogP of -1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate is sourced from PubChem (CID 140594232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).