3-(1-hydroxyethyl)phenol;methanesulfonic acid

C9H14O5S — CID 174877430

IUPAC3-(1-hydroxyethyl)phenol;methanesulfonic acid
SMILESCC(O)c1cccc(O)c1.CS(=O)(=O)O
InChIInChI=1S/C8H10O2.CH4O3S/c1-6(9)7-3-2-4-8(10)5-7;1-5(2,3)4/h2-6,9-10H,1H3;1H3,(H,2,3,4)
InChIKeyLYEVJXMJZGLNKL-UHFFFAOYSA-N
MW234.27 g/mol
LogP0.95
Rot. Bonds1

About 3-(1-hydroxyethyl)phenol;methanesulfonic acid

3-(1-hydroxyethyl)phenol;methanesulfonic acid (PubChem CID 174877430) has the molecular formula C9H14O5S and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-(1-hydroxyethyl)phenol;methanesulfonic acid.

Molecular Properties

Compound Name3-(1-hydroxyethyl)phenol;methanesulfonic acid
PubChem CID174877430
Molecular FormulaC9H14O5S
Molecular Weight234.27 g/mol
Exact Mass234.06
IUPAC Name3-(1-hydroxyethyl)phenol;methanesulfonic acid
SMILESCC(O)c1cccc(O)c1.CS(=O)(=O)O
InChIInChI=1S/C8H10O2.CH4O3S/c1-6(9)7-3-2-4-8(10)5-7;1-5(2,3)4/h2-6,9-10H,1H3;1H3,(H,2,3,4)
InChIKeyLYEVJXMJZGLNKL-UHFFFAOYSA-N
XLogP0.95
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
[3-(1-hydroxyethyl)phenyl] methanesulfonate
CID 75220208
3-[1-(hydroxyamino)ethyl]phenol
CID 82684421
3-[hydroxy(methylamino)methyl]phenol
CID 14302211
N-[3-[1-(3-hydroxyphenyl)ethylamino]phenyl]methanesulfonamide
CID 43109245
1-(1-hydroxyethyl)-3-(sulfamoylamino)benzene
CID 114959286
2-[1-(3-hydroxyphenyl)ethylsulfamoyl]propanoic acid
CID 54947912
3-[(1S)-2-amino-1-hydroxypropyl]phenol
CID 70582339
3-[(2S)-2-amino-1-hydroxypropyl]phenol
CID 102328188
N-[1-hydroxy-1-(3-hydroxyphenyl)propan-2-yl]nitrous amide
CID 175678972
(1R)-1-[3-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]ethanol
CID 15321486
3-[(1R,2S)-2-amino-1-hydroxypropyl]phenol;benzene
CID 70466970

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyethyl)phenol;methanesulfonic acid?
The IUPAC name of 3-(1-hydroxyethyl)phenol;methanesulfonic acid (CID 174877430) is 3-(1-hydroxyethyl)phenol;methanesulfonic acid.
What is the SMILES notation for 3-(1-hydroxyethyl)phenol;methanesulfonic acid?
The canonical SMILES for 3-(1-hydroxyethyl)phenol;methanesulfonic acid is CC(O)c1cccc(O)c1.CS(=O)(=O)O.
What is the InChIKey of 3-(1-hydroxyethyl)phenol;methanesulfonic acid?
The InChIKey is LYEVJXMJZGLNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.CH4O3S/c1-6(9)7-3-2-4-8(10)5-7;1-5(2,3)4/h2-6,9-10H,1H3;1H3,(H,2,3,4).
What are the key properties of 3-(1-hydroxyethyl)phenol;methanesulfonic acid?
3-(1-hydroxyethyl)phenol;methanesulfonic acid has a molecular weight of 234.27 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyethyl)phenol;methanesulfonic acid is sourced from PubChem (CID 174877430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).