5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid

C14H22O3S — CID 89003178

IUPAC5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid
SMILESCCC(C)(C)c1ccc(C(C)C)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H22O3S/c1-6-14(4,5)11-7-8-12(10(2)3)13(9-11)18(15,16)17/h7-10H,6H2,1-5H3,(H,15,16,17)
InChIKeyREOACPRCOKZXGS-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.74
Rot. Bonds4

About 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid

5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid (PubChem CID 89003178) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid
PubChem CID89003178
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid
SMILESCCC(C)(C)c1ccc(C(C)C)c(S(=O)(=O)O)c1
InChIInChI=1S/C14H22O3S/c1-6-14(4,5)11-7-8-12(10(2)3)13(9-11)18(15,16)17/h7-10H,6H2,1-5H3,(H,15,16,17)
InChIKeyREOACPRCOKZXGS-UHFFFAOYSA-N
XLogP3.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.74
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 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid (CID 89003178) is 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid is CCC(C)(C)c1ccc(C(C)C)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is REOACPRCOKZXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-6-14(4,5)11-7-8-12(10(2)3)13(9-11)18(15,16)17/h7-10H,6H2,1-5H3,(H,15,16,17).
What are the key properties of 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid?
5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 270.39 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-yl)-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 89003178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).