3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid

C12H24O5S — CID 89358676

IUPAC3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid
SMILESCC(C)C(C)(C(=O)OCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C12H24O5S/c1-9(2)12(5,10(3)4)11(13)17-7-6-8-18(14,15)16/h9-10H,6-8H2,1-5H3,(H,14,15,16)
InChIKeySDBHFNPGJCOAOD-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.13
Rot. Bonds7

About 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid

3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid (PubChem CID 89358676) has the molecular formula C12H24O5S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid
PubChem CID89358676
Molecular FormulaC12H24O5S
Molecular Weight280.39 g/mol
Exact Mass280.13
IUPAC Name3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid
SMILESCC(C)C(C)(C(=O)OCCCS(=O)(=O)O)C(C)C
InChIInChI=1S/C12H24O5S/c1-9(2)12(5,10(3)4)11(13)17-7-6-8-18(14,15)16/h9-10H,6-8H2,1-5H3,(H,14,15,16)
InChIKeySDBHFNPGJCOAOD-UHFFFAOYSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.13
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

4-(2-Tert-butyl-2,3,3-trimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 134331399
4-(2-Tert-butyl-2,3,3-trimethylbutanoyl)oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 134331404
1,1-Difluoro-2-(2,3,3-trimethylpentanoyloxy)ethanesulfonic acid
CID 142377136
3-(2-Ethylbutanoyloxy)propane-1-sulfonic acid
CID 138976302
4-(2-Ethyl-2,3-dimethylbutanoyl)oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 162557513
3-(2-Methylbutanoyloxy)propane-1-sulfonic acid
CID 18731118
2-(2,2-Dimethylbutanoyloxy)ethanesulfonic acid
CID 22892385
3-(2,2-Dimethylbutanoyloxy)propane-1-sulfonic acid
CID 23382720
3-(2,2-Dimethylbutanoyloxy)propane-1-sulfonate
CID 23554030
3-Ethoxysulfonylpropyl 2,2-dimethylbutanoate
CID 23554049
3-Methoxysulfonylpropyl 2,2-dimethylbutanoate
CID 23554051
1,4-Dioxo-1,4-bis(2,2,3-trimethylpentoxy)butane-2-sulfonic acid
CID 54026311

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid?
The IUPAC name of 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid (CID 89358676) is 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid?
The canonical SMILES for 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid is CC(C)C(C)(C(=O)OCCCS(=O)(=O)O)C(C)C.
What is the InChIKey of 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid?
The InChIKey is SDBHFNPGJCOAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5S/c1-9(2)12(5,10(3)4)11(13)17-7-6-8-18(14,15)16/h9-10H,6-8H2,1-5H3,(H,14,15,16).
What are the key properties of 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid?
3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid has a molecular weight of 280.39 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-2-propan-2-ylbutanoyl)oxypropane-1-sulfonic acid is sourced from PubChem (CID 89358676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).