3-(trioxidanylsulfanyl)phenol

C6H6O4S — CID 140793190

IUPAC3-(trioxidanylsulfanyl)phenol
SMILESOOOSc1cccc(O)c1
InChIInChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11-10-9-8/h1-4,7-8H
InChIKeyNCZJOHCOUXHLJR-UHFFFAOYSA-N
MW174.18 g/mol
LogP1.82
Rot. Bonds3

About 3-(trioxidanylsulfanyl)phenol

3-(trioxidanylsulfanyl)phenol (PubChem CID 140793190) has the molecular formula C6H6O4S and a molecular weight of 174.18 g/mol. Its IUPAC name is 3-(trioxidanylsulfanyl)phenol.

Molecular Properties

Compound Name3-(trioxidanylsulfanyl)phenol
PubChem CID140793190
Molecular FormulaC6H6O4S
Molecular Weight174.18 g/mol
Exact Mass174.00
IUPAC Name3-(trioxidanylsulfanyl)phenol
SMILESOOOSc1cccc(O)c1
InChIInChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11-10-9-8/h1-4,7-8H
InChIKeyNCZJOHCOUXHLJR-UHFFFAOYSA-N
XLogP1.82
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trioxidanylsulfanyl)phenol?
The IUPAC name of 3-(trioxidanylsulfanyl)phenol (CID 140793190) is 3-(trioxidanylsulfanyl)phenol.
What is the SMILES notation for 3-(trioxidanylsulfanyl)phenol?
The canonical SMILES for 3-(trioxidanylsulfanyl)phenol is OOOSc1cccc(O)c1.
What is the InChIKey of 3-(trioxidanylsulfanyl)phenol?
The InChIKey is NCZJOHCOUXHLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S/c7-5-2-1-3-6(4-5)11-10-9-8/h1-4,7-8H.
What are the key properties of 3-(trioxidanylsulfanyl)phenol?
3-(trioxidanylsulfanyl)phenol has a molecular weight of 174.18 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trioxidanylsulfanyl)phenol is sourced from PubChem (CID 140793190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).