[2-(hydroxymethyl)phenyl]methyl methanesulfonate

C9H12O4S — CID 91507365

IUPAC[2-(hydroxymethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1CO
InChIInChI=1S/C9H12O4S/c1-14(11,12)13-7-9-5-3-2-4-8(9)6-10/h2-5,10H,6-7H2,1H3
InChIKeyUONOIVOXOINFDH-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.66
Rot. Bonds4

About [2-(hydroxymethyl)phenyl]methyl methanesulfonate

[2-(hydroxymethyl)phenyl]methyl methanesulfonate (PubChem CID 91507365) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is [2-(hydroxymethyl)phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-(hydroxymethyl)phenyl]methyl methanesulfonate
PubChem CID91507365
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name[2-(hydroxymethyl)phenyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccccc1CO
InChIInChI=1S/C9H12O4S/c1-14(11,12)13-7-9-5-3-2-4-8(9)6-10/h2-5,10H,6-7H2,1H3
InChIKeyUONOIVOXOINFDH-UHFFFAOYSA-N
XLogP0.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.66
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

[2-(phenoxymethyl)phenyl]methyl methanesulfonate
CID 126722935
(2-benzylphenyl)methyl methanesulfonate
CID 10446159
(2-cyanophenyl)methyl methanesulfonate
CID 107936439
[2-(methylsulfonyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 89389905
(2,3-difluorophenyl)methyl methanesulfonate
CID 102620759
[2-(hydroxymethyl)phenyl]methanol;methane
CID 143282166
benzyl methanesulfonate;formaldehyde
CID 175233269
(2-hexoxyphenyl)methyl methanesulfonate
CID 90319134
(2-fluoro-3-methoxyphenyl)methyl methanesulfonate
CID 59479330
[2-(hydroxymethyl)phenyl]-methylsulfonylcarbamic acid
CID 89479786
[2-(methoxymethyl)phenyl]methyl trifluoromethanesulfonate
CID 102621545
[2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 66870935

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)phenyl]methyl methanesulfonate?
The IUPAC name of [2-(hydroxymethyl)phenyl]methyl methanesulfonate (CID 91507365) is [2-(hydroxymethyl)phenyl]methyl methanesulfonate.
What is the SMILES notation for [2-(hydroxymethyl)phenyl]methyl methanesulfonate?
The canonical SMILES for [2-(hydroxymethyl)phenyl]methyl methanesulfonate is CS(=O)(=O)OCc1ccccc1CO.
What is the InChIKey of [2-(hydroxymethyl)phenyl]methyl methanesulfonate?
The InChIKey is UONOIVOXOINFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-14(11,12)13-7-9-5-3-2-4-8(9)6-10/h2-5,10H,6-7H2,1H3.
What are the key properties of [2-(hydroxymethyl)phenyl]methyl methanesulfonate?
[2-(hydroxymethyl)phenyl]methyl methanesulfonate has a molecular weight of 216.26 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)phenyl]methyl methanesulfonate is sourced from PubChem (CID 91507365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).