4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid

C15H22O5S — CID 89374139

IUPAC4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
SMILESCCC(CC(C)(C)C(=O)OC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-5-11(10-15(2,3)14(16)20-4)12-6-8-13(9-7-12)21(17,18)19/h6-9,11H,5,10H2,1-4H3,(H,17,18,19)
InChIKeyADIWUYUZVKUAEP-UHFFFAOYSA-N
MW314.40 g/mol
LogP3.02
Rot. Bonds6

About 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid

4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid (PubChem CID 89374139) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
PubChem CID89374139
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
SMILESCCC(CC(C)(C)C(=O)OC)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-5-11(10-15(2,3)14(16)20-4)12-6-8-13(9-7-12)21(17,18)19/h6-9,11H,5,10H2,1-4H3,(H,17,18,19)
InChIKeyADIWUYUZVKUAEP-UHFFFAOYSA-N
XLogP3.02
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.02
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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Related Compounds

4-[7-(2-hydroxyethoxy)-5-(2-hydroxyethoxycarbonyl)-5-methyl-7-oxoheptan-3-yl]benzenesulfonic acid
CID 58783030
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
CID 59360179
4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
CID 23382737
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
CID 54130789
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
methyl 2,2-dimethyl-3-(4-propan-2-ylphenyl)sulfonylpropanoate
CID 79629481
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
4-[1-(ethylamino)-2,2-dimethylpropyl]benzenesulfonic acid
CID 139351120
4-(5-phenylhexan-3-yl)benzenesulfonic acid
CID 18731128

Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid?
The IUPAC name of 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid (CID 89374139) is 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid is CCC(CC(C)(C)C(=O)OC)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid?
The InChIKey is ADIWUYUZVKUAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-5-11(10-15(2,3)14(16)20-4)12-6-8-13(9-7-12)21(17,18)19/h6-9,11H,5,10H2,1-4H3,(H,17,18,19).
What are the key properties of 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid?
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 89374139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).