4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

C12H18O4S — CID 176845906

IUPAC4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCCOc1cc(C(C)C)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C12H18O4S/c1-5-16-11-7-10(8(2)3)12(6-9(11)4)17(13,14)15/h6-8H,5H2,1-4H3,(H,13,14,15)
InChIKeyVRUBLYOQHSMLRC-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.76
Rot. Bonds4

About 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid

4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (PubChem CID 176845906) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.

Molecular Properties

Compound Name4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
PubChem CID176845906
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
SMILESCCOc1cc(C(C)C)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C12H18O4S/c1-5-16-11-7-10(8(2)3)12(6-9(11)4)17(13,14)15/h6-8H,5H2,1-4H3,(H,13,14,15)
InChIKeyVRUBLYOQHSMLRC-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
5-methyl-4-(2,3,4,5,6-pentaiodobenzoyl)oxy-2-propan-2-ylbenzenesulfonic acid
CID 170531373
5-methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)phenyl]sulfinyloxybenzenesulfonic acid
CID 130336069
5-methyl-4-(4-methylpentoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 83157728
2-(2-methyl-5-propan-2-yl-4-sulfamoylphenoxy)acetic acid
CID 81005006
5-methyl-2-propan-2-yl-4-(2,3,5,6-tetrabromobenzoyl)oxybenzenesulfonic acid
CID 156666433
5-methyl-2-propan-2-yl-4-(2,3,4-triiodobenzoyl)oxybenzenesulfonic acid
CID 170531041
5-methyl-4-(2-methylsulfonylethoxy)-2-propan-2-ylbenzenesulfonyl chloride
CID 80999631
4-(2-methoxypropoxy)-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 113382745
4-[(E)-but-2-enoxy]-5-methyl-2-propan-2-ylbenzenesulfonamide
CID 82919148
4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 82921176
4-[2-(2-iodobenzoyl)oxyacetyl]oxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 170531462

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The IUPAC name of 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid (CID 176845906) is 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid.
What is the SMILES notation for 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The canonical SMILES for 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is CCOc1cc(C(C)C)c(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
The InChIKey is VRUBLYOQHSMLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-5-16-11-7-10(8(2)3)12(6-9(11)4)17(13,14)15/h6-8H,5H2,1-4H3,(H,13,14,15).
What are the key properties of 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid?
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid has a molecular weight of 258.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid is sourced from PubChem (CID 176845906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).