2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid

C9H12O4S — CID 141431944

IUPAC2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
SMILESCc1ccc(C(C)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H12O4S/c1-6-3-4-8(7(2)10)9(5-6)14(11,12)13/h3-5,7,10H,1-2H3,(H,11,12,13)
InChIKeyDLCDRSIUBPNTOX-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.30
Rot. Bonds2

About 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid

2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid (PubChem CID 141431944) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
PubChem CID141431944
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid
SMILESCc1ccc(C(C)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C9H12O4S/c1-6-3-4-8(7(2)10)9(5-6)14(11,12)13/h3-5,7,10H,1-2H3,(H,11,12,13)
InChIKeyDLCDRSIUBPNTOX-UHFFFAOYSA-N
XLogP1.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.30
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

2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
(S)-hydroxy-(2-hydroxy-5-methylphenyl)methanesulfonic acid
CID 40592817
2-[1-(3,5-dichlorophenyl)ethyl]-4-methylbenzenesulfonic acid
CID 175332727
(1S)-1-(4-methyl-2-nitrophenyl)ethanol
CID 155352153
azane;2-ethenyl-4-methylbenzenesulfonic acid
CID 173319527
sodium;3,7-dimethylnaphthalene-1-sulfonic acid;hydride
CID 173399214
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
1-[2-(hydroxyamino)-4-methylphenyl]ethanol
CID 126676933
potassium 5-methyl-2-sulfophenolate
CID 101301357
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
CID 88511178

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid?
The IUPAC name of 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid (CID 141431944) is 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid is Cc1ccc(C(C)O)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid?
The InChIKey is DLCDRSIUBPNTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-6-3-4-8(7(2)10)9(5-6)14(11,12)13/h3-5,7,10H,1-2H3,(H,11,12,13).
What are the key properties of 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid?
2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid has a molecular weight of 216.26 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-5-methylbenzenesulfonic acid is sourced from PubChem (CID 141431944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).