[4-(2-sulfanylethyl)phenyl] methanesulfonate

C9H12O3S2 — CID 86650297

IUPAC[4-(2-sulfanylethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CCS)cc1
InChIInChI=1S/C9H12O3S2/c1-14(10,11)12-9-4-2-8(3-5-9)6-7-13/h2-5,13H,6-7H2,1H3
InChIKeyYXFVXZQSZWWVGS-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.50
Rot. Bonds4

About [4-(2-sulfanylethyl)phenyl] methanesulfonate

[4-(2-sulfanylethyl)phenyl] methanesulfonate (PubChem CID 86650297) has the molecular formula C9H12O3S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is [4-(2-sulfanylethyl)phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-(2-sulfanylethyl)phenyl] methanesulfonate
PubChem CID86650297
Molecular FormulaC9H12O3S2
Molecular Weight232.33 g/mol
Exact Mass232.02
IUPAC Name[4-(2-sulfanylethyl)phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccc(CCS)cc1
InChIInChI=1S/C9H12O3S2/c1-14(10,11)12-9-4-2-8(3-5-9)6-7-13/h2-5,13H,6-7H2,1H3
InChIKeyYXFVXZQSZWWVGS-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
[4-[(2S)-2-bromo-2-hydroxyethyl]phenyl] methanesulfonate
CID 87845434
[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
CID 23159376
[4-(isocyanatomethyl)phenyl] methanesulfonate
CID 117326404
(4-hydroxyphenyl) methanesulfonate
CID 572998
(4-methylsulfonyloxyphenyl) chloromethanesulfonate
CID 15611778
[4-[[(4-fluorophenyl)methylamino]methyl]phenyl] methanesulfonate
CID 4131650
[4-[4-[4-(4-methylsulfonyloxyphenyl)phenoxy]phenyl]phenyl] methanesulfonate
CID 22336580
[4-(3-amino-3-oxopropyl)phenyl] methanesulfonate;benzoic acid
CID 175476088
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
2-[4-(2-methylpropoxy)phenyl]ethanethiol
CID 95441132
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391

Frequently Asked Questions

What is the IUPAC name of [4-(2-sulfanylethyl)phenyl] methanesulfonate?
The IUPAC name of [4-(2-sulfanylethyl)phenyl] methanesulfonate (CID 86650297) is [4-(2-sulfanylethyl)phenyl] methanesulfonate.
What is the SMILES notation for [4-(2-sulfanylethyl)phenyl] methanesulfonate?
The canonical SMILES for [4-(2-sulfanylethyl)phenyl] methanesulfonate is CS(=O)(=O)Oc1ccc(CCS)cc1.
What is the InChIKey of [4-(2-sulfanylethyl)phenyl] methanesulfonate?
The InChIKey is YXFVXZQSZWWVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S2/c1-14(10,11)12-9-4-2-8(3-5-9)6-7-13/h2-5,13H,6-7H2,1H3.
What are the key properties of [4-(2-sulfanylethyl)phenyl] methanesulfonate?
[4-(2-sulfanylethyl)phenyl] methanesulfonate has a molecular weight of 232.33 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-sulfanylethyl)phenyl] methanesulfonate is sourced from PubChem (CID 86650297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).