2,4,6-tri(propan-2-yl)benzenesulfonic acid

C15H24O3S — CID 10031785

IUPAC2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIInChI=1S/C15H24O3S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,16,17,18)
InChIKeyYHGKEORTCHVBQH-UHFFFAOYSA-N
MW284.42 g/mol
LogP4.30
Rot. Bonds4

About 2,4,6-tri(propan-2-yl)benzenesulfonic acid

2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 10031785) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 2,4,6-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name2,4,6-tri(propan-2-yl)benzenesulfonic acid
PubChem CID10031785
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIInChI=1S/C15H24O3S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,16,17,18)
InChIKeyYHGKEORTCHVBQH-UHFFFAOYSA-N
XLogP4.30
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 54.30
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 2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 10031785) is 2,4,6-tri(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 2,4,6-tri(propan-2-yl)benzenesulfonic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.
What is the InChIKey of 2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The InChIKey is YHGKEORTCHVBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,16,17,18).
What are the key properties of 2,4,6-tri(propan-2-yl)benzenesulfonic acid?
2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 284.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 10031785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).