3-(1-hydroxy-2-methylsulfonylethyl)phenol

C9H12O4S — CID 115029574

IUPAC3-(1-hydroxy-2-methylsulfonylethyl)phenol
SMILESCS(=O)(=O)CC(O)c1cccc(O)c1
InChIInChI=1S/C9H12O4S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5,9-11H,6H2,1H3
InChIKeyNJZXMRHWPWIGLO-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.47
Rot. Bonds3

About 3-(1-hydroxy-2-methylsulfonylethyl)phenol

3-(1-hydroxy-2-methylsulfonylethyl)phenol (PubChem CID 115029574) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylsulfonylethyl)phenol.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylsulfonylethyl)phenol
PubChem CID115029574
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name3-(1-hydroxy-2-methylsulfonylethyl)phenol
SMILESCS(=O)(=O)CC(O)c1cccc(O)c1
InChIInChI=1S/C9H12O4S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5,9-11H,6H2,1H3
InChIKeyNJZXMRHWPWIGLO-UHFFFAOYSA-N
XLogP0.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-hydroxyethyl)phenol;methanesulfonic acid
CID 174877430
1-(3-cyclobutylphenyl)-2-methylsulfonylethanol
CID 115839105
1-(3,4-diethylphenyl)-2-methylsulfonylethanol
CID 113319164
3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
(1R,3S)-3-amino-1-(3-hydroxyphenyl)butane-1,4-diol
CID 55263117
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylcarbamic acid
CID 67420413
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 20616558
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethanol
CID 55110743
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamic acid
CID 70112963
3-[(1R)-1-hydroxy-2-(trideuterio(113C)methylamino)ethyl]phenol
CID 76973806
2-methylsulfonyl-1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethanol
CID 116525905
3-(2-amino-1-hydroxyethyl)phenol;hydrogen sulfite
CID 25267770

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylsulfonylethyl)phenol?
The IUPAC name of 3-(1-hydroxy-2-methylsulfonylethyl)phenol (CID 115029574) is 3-(1-hydroxy-2-methylsulfonylethyl)phenol.
What is the SMILES notation for 3-(1-hydroxy-2-methylsulfonylethyl)phenol?
The canonical SMILES for 3-(1-hydroxy-2-methylsulfonylethyl)phenol is CS(=O)(=O)CC(O)c1cccc(O)c1.
What is the InChIKey of 3-(1-hydroxy-2-methylsulfonylethyl)phenol?
The InChIKey is NJZXMRHWPWIGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-14(12,13)6-9(11)7-3-2-4-8(10)5-7/h2-5,9-11H,6H2,1H3.
What are the key properties of 3-(1-hydroxy-2-methylsulfonylethyl)phenol?
3-(1-hydroxy-2-methylsulfonylethyl)phenol has a molecular weight of 216.26 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylsulfonylethyl)phenol is sourced from PubChem (CID 115029574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).