2-(2,4-ditert-butylphenyl)ethanesulfonic acid

C16H26O3S — CID 87653865

IUPAC2-(2,4-ditert-butylphenyl)ethanesulfonic acid
SMILESCC(C)(C)c1ccc(CCS(=O)(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H26O3S/c1-15(2,3)13-8-7-12(9-10-20(17,18)19)14(11-13)16(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,17,18,19)
InChIKeyZXNBQETVSDHQBS-UHFFFAOYSA-N
MW298.45 g/mol
LogP3.71
Rot. Bonds3

About 2-(2,4-ditert-butylphenyl)ethanesulfonic acid

2-(2,4-ditert-butylphenyl)ethanesulfonic acid (PubChem CID 87653865) has the molecular formula C16H26O3S and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenyl)ethanesulfonic acid
PubChem CID87653865
Molecular FormulaC16H26O3S
Molecular Weight298.45 g/mol
Exact Mass298.16
IUPAC Name2-(2,4-ditert-butylphenyl)ethanesulfonic acid
SMILESCC(C)(C)c1ccc(CCS(=O)(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C16H26O3S/c1-15(2,3)13-8-7-12(9-10-20(17,18)19)14(11-13)16(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,17,18,19)
InChIKeyZXNBQETVSDHQBS-UHFFFAOYSA-N
XLogP3.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.71
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-(2,4-ditert-butylphenyl)ethanesulfonic acid?
The IUPAC name of 2-(2,4-ditert-butylphenyl)ethanesulfonic acid (CID 87653865) is 2-(2,4-ditert-butylphenyl)ethanesulfonic acid.
What is the SMILES notation for 2-(2,4-ditert-butylphenyl)ethanesulfonic acid?
The canonical SMILES for 2-(2,4-ditert-butylphenyl)ethanesulfonic acid is CC(C)(C)c1ccc(CCS(=O)(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(2,4-ditert-butylphenyl)ethanesulfonic acid?
The InChIKey is ZXNBQETVSDHQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3S/c1-15(2,3)13-8-7-12(9-10-20(17,18)19)14(11-13)16(4,5)6/h7-8,11H,9-10H2,1-6H3,(H,17,18,19).
What are the key properties of 2-(2,4-ditert-butylphenyl)ethanesulfonic acid?
2-(2,4-ditert-butylphenyl)ethanesulfonic acid has a molecular weight of 298.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenyl)ethanesulfonic acid is sourced from PubChem (CID 87653865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).