3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid

C13H20O6S — CID 118530241

IUPAC3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid
SMILESCCC(C)c1c(O)c(S(=O)(=O)O)c(C)c(OC)c1OC
InChIInChI=1S/C13H20O6S/c1-6-7(2)9-10(14)13(20(15,16)17)8(3)11(18-4)12(9)19-5/h7,14H,6H2,1-5H3,(H,15,16,17)
InChIKeyFHHMTWWRTSHGFM-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.48
Rot. Bonds5

About 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid

3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid (PubChem CID 118530241) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid
PubChem CID118530241
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Name3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid
SMILESCCC(C)c1c(O)c(S(=O)(=O)O)c(C)c(OC)c1OC
InChIInChI=1S/C13H20O6S/c1-6-7(2)9-10(14)13(20(15,16)17)8(3)11(18-4)12(9)19-5/h7,14H,6H2,1-5H3,(H,15,16,17)
InChIKeyFHHMTWWRTSHGFM-UHFFFAOYSA-N
XLogP2.48
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butan-2-yl-2-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonate
CID 123143046
3-butan-2-yl-4-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate
CID 123307971
2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid
CID 118530279
2-butan-2-yl-3-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonic acid
CID 118530257
3-butan-2-yl-5-ethyl-2-hydroxy-4,6-dimethoxybenzenesulfonate;5-butan-2-yl-2-ethyl-6-hydroxy-3,4-dimethoxybenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-methylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-propylbenzenesulfonate;3-butan-2-yl-2-hydroxy-4,6-dimethoxy-5-propylbenzenesulfonate;carbanylium
CID 159256130
4-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-2-hydroxy-3,5-dimethoxy-6-methylbenzenesulfonic acid
CID 90329897
4-butan-2-yl-2-ethyl-3-hydroxy-5,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-ethyl-5-hydroxy-2,6-dimethoxybenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-methylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-methylbenzenesulfonate;4-butan-2-yl-3-hydroxy-2,6-dimethoxy-5-propylbenzenesulfonate;4-butan-2-yl-5-hydroxy-2,3-dimethoxy-6-propylbenzenesulfonate;carbanylium;methane
CID 162258006
2-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-5-hydroxy-3,4-dimethoxy-6-methylbenzenesulfonic acid
CID 90329927
2-ethyl-6-(2,2,4,4,6,6,8-heptamethylnonan-5-yl)-3-hydroxy-5-methoxy-4-methylbenzenesulfonic acid
CID 144675850
3,4-dihydroxy-5,6-dimethoxybenzene-1,2-disulfonic acid
CID 141403175
4-[(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)methyl]-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118880239
4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048680

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid?
The IUPAC name of 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid (CID 118530241) is 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid.
What is the SMILES notation for 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid?
The canonical SMILES for 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid is CCC(C)c1c(O)c(S(=O)(=O)O)c(C)c(OC)c1OC.
What is the InChIKey of 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid?
The InChIKey is FHHMTWWRTSHGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6S/c1-6-7(2)9-10(14)13(20(15,16)17)8(3)11(18-4)12(9)19-5/h7,14H,6H2,1-5H3,(H,15,16,17).
What are the key properties of 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid?
3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid has a molecular weight of 304.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid is sourced from PubChem (CID 118530241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).