3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid

C14H28O5S — CID 89335070

IUPAC3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid
SMILESCC(C)(C)CC(C(=O)OCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H28O5S/c1-13(2,3)10-11(14(4,5)6)12(15)19-8-7-9-20(16,17)18/h11H,7-10H2,1-6H3,(H,16,17,18)
InChIKeyPZYFHSWDPKUPGL-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.91
Rot. Bonds6

About 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid

3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid (PubChem CID 89335070) has the molecular formula C14H28O5S and a molecular weight of 308.44 g/mol. Its IUPAC name is 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid
PubChem CID89335070
Molecular FormulaC14H28O5S
Molecular Weight308.44 g/mol
Exact Mass308.17
IUPAC Name3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid
SMILESCC(C)(C)CC(C(=O)OCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C14H28O5S/c1-13(2,3)10-11(14(4,5)6)12(15)19-8-7-9-20(16,17)18/h11H,7-10H2,1-6H3,(H,16,17,18)
InChIKeyPZYFHSWDPKUPGL-UHFFFAOYSA-N
XLogP2.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.91
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

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CID 106892
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CID 89310068
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CID 89832923
CID 89832923
CID 90146806
CID 90146806
CID 123791147
CID 123791147
CID 126704487
CID 126704487
CID 126704584
CID 126704584
CID 142377136
CID 142377136
CID 142377165
CID 142377165
CID 148620652
CID 148620652
CID 149558304
CID 149558304

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid (CID 89335070) is 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid is CC(C)(C)CC(C(=O)OCCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid?
The InChIKey is PZYFHSWDPKUPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O5S/c1-13(2,3)10-11(14(4,5)6)12(15)19-8-7-9-20(16,17)18/h11H,7-10H2,1-6H3,(H,16,17,18).
What are the key properties of 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid?
3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid has a molecular weight of 308.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4,4-dimethylpentanoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 89335070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).