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

C16H26O5S2 — CID 59746028

IUPAC3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1S(C)(=O)=O
InChIInChI=1S/C16H26O5S2/c1-9(2)12-8-13(10(3)4)16(23(19,20)21)14(11(5)6)15(12)22(7,17)18/h8-11H,1-7H3,(H,19,20,21)
InChIKeyUABMLKXSLZKTBQ-UHFFFAOYSA-N
MW362.51 g/mol
LogP3.71
Rot. Bonds5

About 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid

3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 59746028) has the molecular formula C16H26O5S2 and a molecular weight of 362.51 g/mol. Its IUPAC name is 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid
PubChem CID59746028
Molecular FormulaC16H26O5S2
Molecular Weight362.51 g/mol
Exact Mass362.12
IUPAC Name3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1S(C)(=O)=O
InChIInChI=1S/C16H26O5S2/c1-9(2)12-8-13(10(3)4)16(23(19,20)21)14(11(5)6)15(12)22(7,17)18/h8-11H,1-7H3,(H,19,20,21)
InChIKeyUABMLKXSLZKTBQ-UHFFFAOYSA-N
XLogP3.71
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid (CID 59746028) is 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 3-methylsulfonyl-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)c1S(C)(=O)=O.
What is the InChIKey of 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid?
The InChIKey is UABMLKXSLZKTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5S2/c1-9(2)12-8-13(10(3)4)16(23(19,20)21)14(11(5)6)15(12)22(7,17)18/h8-11H,1-7H3,(H,19,20,21).
What are the key properties of 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid?
3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 362.51 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-2,4,6-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 59746028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).