3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid

C10H20O5S — CID 89331027

IUPAC3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(C(=O)OCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C10H20O5S/c1-8(10(2,3)4)9(11)15-6-5-7-16(12,13)14/h8H,5-7H2,1-4H3,(H,12,13,14)
InChIKeyXFBZTFZMSFHQIQ-UHFFFAOYSA-N
MW252.33 g/mol
LogP1.49
Rot. Bonds5

About 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid

3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid (PubChem CID 89331027) has the molecular formula C10H20O5S and a molecular weight of 252.33 g/mol. Its IUPAC name is 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
PubChem CID89331027
Molecular FormulaC10H20O5S
Molecular Weight252.33 g/mol
Exact Mass252.10
IUPAC Name3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid
SMILESCC(C(=O)OCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C10H20O5S/c1-8(10(2,3)4)9(11)15-6-5-7-16(12,13)14/h8H,5-7H2,1-4H3,(H,12,13,14)
InChIKeyXFBZTFZMSFHQIQ-UHFFFAOYSA-N
XLogP1.49
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-sulfanylpropanoyloxy)propane-1-sulfonic acid
CID 57246058
3-(2-ethyl-3-methylbutanoyl)oxypropane-1-sulfonic acid
CID 170212209
trimethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]azanium
CID 20759371
2-ethoxyethyl 2,3,3-trimethylbutanoate
CID 87160003
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
sodium;hydride;2-(2-sulfanylpropanoyloxy)ethanesulfonic acid
CID 173051395
3-[2-ethyl-4-[hydroxy(phosphonooxy)phosphoryl]pentanoyl]oxypropane-1-sulfonic acid
CID 164800900
butyl (2R)-2-tert-butyl-4-methylpentanoate;butyl (2R)-2,3,3-trimethylbutanoate;ethyl (2R)-2-tert-butyl-4-methylpentanoate
CID 161231899
propan-2-amine;propan-2-yl 2,2-dimethylpropanoate;3-propan-2-yloxypropane-1-sulfonic acid
CID 158271977
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
2-[2-(2,3-dimethylbutanoyloxy)ethyl-[2-(2,3,3-trimethylbutanoyloxy)ethyl]amino]ethyl 2,3,3-trimethylbutanoate
CID 58882718

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid (CID 89331027) is 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid is CC(C(=O)OCCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid?
The InChIKey is XFBZTFZMSFHQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5S/c1-8(10(2,3)4)9(11)15-6-5-7-16(12,13)14/h8H,5-7H2,1-4H3,(H,12,13,14).
What are the key properties of 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid?
3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid has a molecular weight of 252.33 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3-trimethylbutanoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 89331027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).