3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid

C11H16O4S — CID 174892000

IUPAC3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid
SMILESCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1O
InChIInChI=1S/C11H16O4S/c1-5-9-7(3)6(2)8(4)11(10(9)12)16(13,14)15/h12H,5H2,1-4H3,(H,13,14,15)
InChIKeyDUQNEZGNCBMVJO-UHFFFAOYSA-N
MW244.31 g/mol
LogP2.13
Rot. Bonds2

About 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid

3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid (PubChem CID 174892000) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid
PubChem CID174892000
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid
SMILESCCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1O
InChIInChI=1S/C11H16O4S/c1-5-9-7(3)6(2)8(4)11(10(9)12)16(13,14)15/h12H,5H2,1-4H3,(H,13,14,15)
InChIKeyDUQNEZGNCBMVJO-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2,3,5,6-tetramethylbenzenesulfonic acid
CID 59728701
(3-ethyl-2,4,5,6-tetramethylphenyl)methanesulfonic acid
CID 167660292
2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
CID 118268529
2-ethyl-3,6-difluorobenzenesulfonic acid
CID 22910471
3,5-dichloro-2-hydroxy-6-methylbenzenesulfonic acid
CID 146601676
2-butyl-3-ethyl-4,5,6-trimethylphenol
CID 139832207
3-butan-2-yl-2-hydroxy-4,5-dimethoxy-6-methylbenzenesulfonic acid
CID 118530241
3-ethyl-5,6-dimethylbenzene-1,2,4-triol
CID 130033537
4-chloro-2,6-diethyl-3,5-dimethylphenol
CID 175454218
2-ethyl-3,4,5,6-tetramethylbenzaldehyde
CID 71410306
2,3,6-tributyl-4-methyl-5-tetradecylbenzenesulfonic acid
CID 175131285
2-butan-2-yl-3-ethyl-5-hydroxy-4,6-dimethoxybenzenesulfonic acid
CID 118530279

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid (CID 174892000) is 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid is CCc1c(C)c(C)c(C)c(S(=O)(=O)O)c1O.
What is the InChIKey of 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid?
The InChIKey is DUQNEZGNCBMVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-5-9-7(3)6(2)8(4)11(10(9)12)16(13,14)15/h12H,5H2,1-4H3,(H,13,14,15).
What are the key properties of 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid?
3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid has a molecular weight of 244.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-hydroxy-4,5,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 174892000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).