2-(benzenesulfinyl)acetate

C8H7O3S- — CID 23432658

IUPAC2-(benzenesulfinyl)acetate
SMILESO=C([O-])CS(=O)c1ccccc1
InChIInChI=1S/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1
InChIKeyPPAUMJSTRVZNNE-UHFFFAOYSA-M
MW183.21 g/mol
LogP-0.46
Rot. Bonds3

About 2-(benzenesulfinyl)acetate

2-(benzenesulfinyl)acetate (PubChem CID 23432658) has the molecular formula C8H7O3S- and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-(benzenesulfinyl)acetate.

Molecular Properties

Compound Name2-(benzenesulfinyl)acetate
PubChem CID23432658
Molecular FormulaC8H7O3S-
Molecular Weight183.21 g/mol
Exact Mass183.01
IUPAC Name2-(benzenesulfinyl)acetate
SMILESO=C([O-])CS(=O)c1ccccc1
InChIInChI=1S/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1
InChIKeyPPAUMJSTRVZNNE-UHFFFAOYSA-M
XLogP-0.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinyl)acetate?
The IUPAC name of 2-(benzenesulfinyl)acetate (CID 23432658) is 2-(benzenesulfinyl)acetate.
What is the SMILES notation for 2-(benzenesulfinyl)acetate?
The canonical SMILES for 2-(benzenesulfinyl)acetate is O=C([O-])CS(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfinyl)acetate?
The InChIKey is PPAUMJSTRVZNNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S/c9-8(10)6-12(11)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/p-1.
What are the key properties of 2-(benzenesulfinyl)acetate?
2-(benzenesulfinyl)acetate has a molecular weight of 183.21 g/mol, XLogP of -0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinyl)acetate is sourced from PubChem (CID 23432658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).