[3-(1-hydroxyethyl)phenyl] methanesulfonate

C9H12O4S — CID 75220208

IUPAC[3-(1-hydroxyethyl)phenyl] methanesulfonate
SMILESCC(O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C9H12O4S/c1-7(10)8-4-3-5-9(6-8)13-14(2,11)12/h3-7,10H,1-2H3
InChIKeyFRQAHZNIOOIVSU-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.08
Rot. Bonds3

About [3-(1-hydroxyethyl)phenyl] methanesulfonate

[3-(1-hydroxyethyl)phenyl] methanesulfonate (PubChem CID 75220208) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is [3-(1-hydroxyethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-(1-hydroxyethyl)phenyl] methanesulfonate
PubChem CID75220208
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name[3-(1-hydroxyethyl)phenyl] methanesulfonate
SMILESCC(O)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C9H12O4S/c1-7(10)8-4-3-5-9(6-8)13-14(2,11)12/h3-7,10H,1-2H3
InChIKeyFRQAHZNIOOIVSU-UHFFFAOYSA-N
XLogP1.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3-oxobutan-2-yl)phenyl] methanesulfonate
CID 23034348
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
2-methoxy-2-(3-methylsulfonyloxyphenyl)acetic acid
CID 23034305
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
methyl 2-acetyloxy-2-(3-methylsulfonyloxyphenyl)acetate
CID 87297807
2-(3-methylsulfonyloxyphenyl)-2-trimethylsilyloxyacetic acid
CID 23034212
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
1-(3-phenoxyphenyl)ethanol
CID 12882419
3-(1-hydroxyethyl)phenol;methanesulfonic acid
CID 174877430
(1R)-1-[3-[3-[(1R)-1-hydroxyethyl]phenyl]phenyl]ethanol
CID 15321486

Frequently Asked Questions

What is the IUPAC name of [3-(1-hydroxyethyl)phenyl] methanesulfonate?
The IUPAC name of [3-(1-hydroxyethyl)phenyl] methanesulfonate (CID 75220208) is [3-(1-hydroxyethyl)phenyl] methanesulfonate.
What is the SMILES notation for [3-(1-hydroxyethyl)phenyl] methanesulfonate?
The canonical SMILES for [3-(1-hydroxyethyl)phenyl] methanesulfonate is CC(O)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of [3-(1-hydroxyethyl)phenyl] methanesulfonate?
The InChIKey is FRQAHZNIOOIVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-7(10)8-4-3-5-9(6-8)13-14(2,11)12/h3-7,10H,1-2H3.
What are the key properties of [3-(1-hydroxyethyl)phenyl] methanesulfonate?
[3-(1-hydroxyethyl)phenyl] methanesulfonate has a molecular weight of 216.26 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-hydroxyethyl)phenyl] methanesulfonate is sourced from PubChem (CID 75220208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).