phenyl prop-2-ynyl sulfite

C9H8O3S — CID 23117687

IUPACphenyl prop-2-ynyl sulfite
SMILESC#CCOS(=O)Oc1ccccc1
InChIInChI=1S/C9H8O3S/c1-2-8-11-13(10)12-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyQRCPBUBFNWIQFJ-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.29
Rot. Bonds4

About phenyl prop-2-ynyl sulfite

phenyl prop-2-ynyl sulfite (PubChem CID 23117687) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is phenyl prop-2-ynyl sulfite.

Molecular Properties

Compound Namephenyl prop-2-ynyl sulfite
PubChem CID23117687
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Namephenyl prop-2-ynyl sulfite
SMILESC#CCOS(=O)Oc1ccccc1
InChIInChI=1S/C9H8O3S/c1-2-8-11-13(10)12-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyQRCPBUBFNWIQFJ-UHFFFAOYSA-N
XLogP1.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl prop-2-ynyl sulfite?
The IUPAC name of phenyl prop-2-ynyl sulfite (CID 23117687) is phenyl prop-2-ynyl sulfite.
What is the SMILES notation for phenyl prop-2-ynyl sulfite?
The canonical SMILES for phenyl prop-2-ynyl sulfite is C#CCOS(=O)Oc1ccccc1.
What is the InChIKey of phenyl prop-2-ynyl sulfite?
The InChIKey is QRCPBUBFNWIQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-2-8-11-13(10)12-9-6-4-3-5-7-9/h1,3-7H,8H2.
What are the key properties of phenyl prop-2-ynyl sulfite?
phenyl prop-2-ynyl sulfite has a molecular weight of 196.23 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl prop-2-ynyl sulfite is sourced from PubChem (CID 23117687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).