ethyl 4-(hydroxymethyl)benzenesulfonate

C9H12O4S — CID 141309025

IUPACethyl 4-(hydroxymethyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C9H12O4S/c1-2-13-14(11,12)9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeySWAMDBMNJDRBLK-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.90
Rot. Bonds4

About ethyl 4-(hydroxymethyl)benzenesulfonate

ethyl 4-(hydroxymethyl)benzenesulfonate (PubChem CID 141309025) has the molecular formula C9H12O4S and a molecular weight of 216.26 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)benzenesulfonate
PubChem CID141309025
Molecular FormulaC9H12O4S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Nameethyl 4-(hydroxymethyl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(CO)cc1
InChIInChI=1S/C9H12O4S/c1-2-13-14(11,12)9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3
InChIKeySWAMDBMNJDRBLK-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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-(hydroxymethyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87769781
ethyl 4-fluorobenzenesulfonate
CID 15066302
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
ethyl 4-acetamidobenzenesulfonate
CID 91726392
[4-[4-(hydroxymethyl)phenyl]sulfonylphenyl]methanol
CID 572397
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
ethyl 4-cyanobenzenesulfonate
CID 10878452
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135
4-(hydroxymethyl)benzenesulfonic acid;methanesulfonic acid
CID 166731783
2-(2-aminoethoxy)ethanol;ethyl 4-methylbenzenesulfonate
CID 91080458
[4-(hydroxymethylsulfonyl)phenyl]methanol
CID 58553018
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)benzenesulfonate?
The IUPAC name of ethyl 4-(hydroxymethyl)benzenesulfonate (CID 141309025) is ethyl 4-(hydroxymethyl)benzenesulfonate.
What is the SMILES notation for ethyl 4-(hydroxymethyl)benzenesulfonate?
The canonical SMILES for ethyl 4-(hydroxymethyl)benzenesulfonate is CCOS(=O)(=O)c1ccc(CO)cc1.
What is the InChIKey of ethyl 4-(hydroxymethyl)benzenesulfonate?
The InChIKey is SWAMDBMNJDRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4S/c1-2-13-14(11,12)9-5-3-8(7-10)4-6-9/h3-6,10H,2,7H2,1H3.
What are the key properties of ethyl 4-(hydroxymethyl)benzenesulfonate?
ethyl 4-(hydroxymethyl)benzenesulfonate has a molecular weight of 216.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)benzenesulfonate is sourced from PubChem (CID 141309025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).