2,2,3,5,5-pentamethylhexane-3-sulfonic acid

C11H24O3S — CID 89046474

IUPAC2,2,3,5,5-pentamethylhexane-3-sulfonic acid
SMILESCC(C)(C)CC(C)(C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C11H24O3S/c1-9(2,3)8-11(7,10(4,5)6)15(12,13)14/h8H2,1-7H3,(H,12,13,14)
InChIKeyBYQLYMPQILVFHI-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.12
Rot. Bonds2

About 2,2,3,5,5-pentamethylhexane-3-sulfonic acid

2,2,3,5,5-pentamethylhexane-3-sulfonic acid (PubChem CID 89046474) has the molecular formula C11H24O3S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2,2,3,5,5-pentamethylhexane-3-sulfonic acid.

Molecular Properties

Compound Name2,2,3,5,5-pentamethylhexane-3-sulfonic acid
PubChem CID89046474
Molecular FormulaC11H24O3S
Molecular Weight236.38 g/mol
Exact Mass236.14
IUPAC Name2,2,3,5,5-pentamethylhexane-3-sulfonic acid
SMILESCC(C)(C)CC(C)(C(C)(C)C)S(=O)(=O)O
InChIInChI=1S/C11H24O3S/c1-9(2,3)8-11(7,10(4,5)6)15(12,13)14/h8H2,1-7H3,(H,12,13,14)
InChIKeyBYQLYMPQILVFHI-UHFFFAOYSA-N
XLogP3.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,5,5-pentamethylhexane-3-sulfonic acid?
The IUPAC name of 2,2,3,5,5-pentamethylhexane-3-sulfonic acid (CID 89046474) is 2,2,3,5,5-pentamethylhexane-3-sulfonic acid.
What is the SMILES notation for 2,2,3,5,5-pentamethylhexane-3-sulfonic acid?
The canonical SMILES for 2,2,3,5,5-pentamethylhexane-3-sulfonic acid is CC(C)(C)CC(C)(C(C)(C)C)S(=O)(=O)O.
What is the InChIKey of 2,2,3,5,5-pentamethylhexane-3-sulfonic acid?
The InChIKey is BYQLYMPQILVFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O3S/c1-9(2,3)8-11(7,10(4,5)6)15(12,13)14/h8H2,1-7H3,(H,12,13,14).
What are the key properties of 2,2,3,5,5-pentamethylhexane-3-sulfonic acid?
2,2,3,5,5-pentamethylhexane-3-sulfonic acid has a molecular weight of 236.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,5,5-pentamethylhexane-3-sulfonic acid is sourced from PubChem (CID 89046474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).