phenyl 2-sulfanylethanesulfonate

C8H10O3S2 — CID 24812712

IUPACphenyl 2-sulfanylethanesulfonate
SMILESO=S(=O)(CCS)Oc1ccccc1
InChIInChI=1S/C8H10O3S2/c9-13(10,7-6-12)11-8-4-2-1-3-5-8/h1-5,12H,6-7H2
InChIKeyGLXYWSUWRSKQBR-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.33
Rot. Bonds4

About phenyl 2-sulfanylethanesulfonate

phenyl 2-sulfanylethanesulfonate (PubChem CID 24812712) has the molecular formula C8H10O3S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is phenyl 2-sulfanylethanesulfonate.

Molecular Properties

Compound Namephenyl 2-sulfanylethanesulfonate
PubChem CID24812712
Molecular FormulaC8H10O3S2
Molecular Weight218.30 g/mol
Exact Mass218.01
IUPAC Namephenyl 2-sulfanylethanesulfonate
SMILESO=S(=O)(CCS)Oc1ccccc1
InChIInChI=1S/C8H10O3S2/c9-13(10,7-6-12)11-8-4-2-1-3-5-8/h1-5,12H,6-7H2
InChIKeyGLXYWSUWRSKQBR-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.33
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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Frequently Asked Questions

What is the IUPAC name of phenyl 2-sulfanylethanesulfonate?
The IUPAC name of phenyl 2-sulfanylethanesulfonate (CID 24812712) is phenyl 2-sulfanylethanesulfonate.
What is the SMILES notation for phenyl 2-sulfanylethanesulfonate?
The canonical SMILES for phenyl 2-sulfanylethanesulfonate is O=S(=O)(CCS)Oc1ccccc1.
What is the InChIKey of phenyl 2-sulfanylethanesulfonate?
The InChIKey is GLXYWSUWRSKQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S2/c9-13(10,7-6-12)11-8-4-2-1-3-5-8/h1-5,12H,6-7H2.
What are the key properties of phenyl 2-sulfanylethanesulfonate?
phenyl 2-sulfanylethanesulfonate has a molecular weight of 218.30 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-sulfanylethanesulfonate is sourced from PubChem (CID 24812712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).