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

C15H30O5S — CID 87430381

IUPAC3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C15H30O5S/c1-13(2,3)11-15(7,14(4,5)6)12(16)20-9-8-10-21(17,18)19/h8-11H2,1-7H3,(H,17,18,19)
InChIKeyMCPIEBCJKQZIIK-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.30
Rot. Bonds6

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

3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid (PubChem CID 87430381) has the molecular formula C15H30O5S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid
PubChem CID87430381
Molecular FormulaC15H30O5S
Molecular Weight322.47 g/mol
Exact Mass322.18
IUPAC Name3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCCS(=O)(=O)O)C(C)(C)C
InChIInChI=1S/C15H30O5S/c1-13(2,3)11-15(7,14(4,5)6)12(16)20-9-8-10-21(17,18)19/h8-11H2,1-7H3,(H,17,18,19)
InChIKeyMCPIEBCJKQZIIK-UHFFFAOYSA-N
XLogP3.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.30
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

2-(2-Tert-butyl-2,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89310068
2-[2-(2,2-Dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-3,3,3-trifluoropropane-1-sulfonic acid
CID 89774335
2-[2-(2,2-Dimethylpropyl)-2,3,3-trimethylpentanoyl]oxy-1,1-difluoroethanesulfonic acid
CID 89832893
2-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 89832923
1,1-Difluoro-2-(2,2,3,3-tetramethylpentanoyloxy)ethanesulfonic acid
CID 90146806
3-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 123791147
2-[3-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxypropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 126684416
2-(2-Tert-butyl-4,4-dimethylpentanoyl)oxy-1,1-difluoroethanesulfonic acid
CID 126704487
4-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 126704584
4-(2-Tert-butyl-2,4,4-trimethylpentanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 129126426
1,1-Difluoro-2-(2,3,3-trimethylpentanoyloxy)ethanesulfonic acid
CID 142377136
1,1-Difluoro-2-oxo-2-[4-(2,2,3,3-tetramethylpentanoyloxy)butoxy]ethanesulfonic acid
CID 142377208

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid (CID 87430381) is 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid is CC(C)(C)CC(C)(C(=O)OCCCS(=O)(=O)O)C(C)(C)C.
What is the InChIKey of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid?
The InChIKey is MCPIEBCJKQZIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5S/c1-13(2,3)11-15(7,14(4,5)6)12(16)20-9-8-10-21(17,18)19/h8-11H2,1-7H3,(H,17,18,19).
What are the key properties of 3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid?
3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid has a molecular weight of 322.47 g/mol, XLogP of 3.30, 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-2,4,4-trimethylpentanoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 87430381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).