1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate

C9H18O7S — CID 140988760

IUPAC1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate
SMILESCC(OS(C)(=O)=O)c1ccc(O)cc1.O.O.O
InChIInChI=1S/C9H12O4S.3H2O/c1-7(13-14(2,11)12)8-3-5-9(10)6-4-8;;;/h3-7,10H,1-2H3;3*1H2
InChIKeyWVWWAWDWULTWCC-UHFFFAOYSA-N
MW270.30 g/mol
LogP-1.04
Rot. Bonds3

About 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate

1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate (PubChem CID 140988760) has the molecular formula C9H18O7S and a molecular weight of 270.30 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate
PubChem CID140988760
Molecular FormulaC9H18O7S
Molecular Weight270.30 g/mol
Exact Mass270.08
IUPAC Name1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate
SMILESCC(OS(C)(=O)=O)c1ccc(O)cc1.O.O.O
InChIInChI=1S/C9H12O4S.3H2O/c1-7(13-14(2,11)12)8-3-5-9(10)6-4-8;;;/h3-7,10H,1-2H3;3*1H2
InChIKeyWVWWAWDWULTWCC-UHFFFAOYSA-N
XLogP-1.04
TPSA158.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 5-1.04
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate?
The IUPAC name of 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate (CID 140988760) is 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate.
What is the SMILES notation for 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate?
The canonical SMILES for 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate is CC(OS(C)(=O)=O)c1ccc(O)cc1.O.O.O.
What is the InChIKey of 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate?
The InChIKey is WVWWAWDWULTWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S.3H2O/c1-7(13-14(2,11)12)8-3-5-9(10)6-4-8;;;/h3-7,10H,1-2H3;3*1H2.
What are the key properties of 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate?
1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate has a molecular weight of 270.30 g/mol, XLogP of -1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)ethyl methanesulfonate;trihydrate is sourced from PubChem (CID 140988760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).