[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate

C15H16O4S — CID 87769781

IUPAC[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(CO)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-12-2-8-15(9-3-12)20(17,18)19-11-14-6-4-13(10-16)5-7-14/h2-9,16H,10-11H2,1H3
InChIKeyOKDQGQKLCMGCCL-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.39
Rot. Bonds5

About [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate

[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate (PubChem CID 87769781) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
PubChem CID87769781
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ccc(CO)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-12-2-8-15(9-3-12)20(17,18)19-11-14-6-4-13(10-16)5-7-14/h2-9,16H,10-11H2,1H3
InChIKeyOKDQGQKLCMGCCL-UHFFFAOYSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.39
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

(4-chlorophenyl)methyl 4-methylbenzenesulfonate
CID 13462594
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
ethyl 4-(hydroxymethyl)benzenesulfonate
CID 141309025
[3-(cyclopropylmethoxy)-5-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 135563802
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
4-[(4-methylphenyl)methoxy]but-2-ynyl 4-methylbenzenesulfonate
CID 58361962
(4-methylphenyl)methanol
CID 138734499
(4-methylphenyl)methyl methanesulfonate
CID 22896234
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
(3-chloro-4-ethenylphenyl)methyl 4-methylbenzenesulfonate
CID 118407559

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate (CID 87769781) is [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ccc(CO)cc2)cc1.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
The InChIKey is OKDQGQKLCMGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-12-2-8-15(9-3-12)20(17,18)19-11-14-6-4-13(10-16)5-7-14/h2-9,16H,10-11H2,1H3.
What are the key properties of [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate?
[4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87769781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).