propan-2-yl benzenesulfinate

C9H12O2S — CID 555960

IUPACpropan-2-yl benzenesulfinate
SMILESCC(C)OS(=O)c1ccccc1
InChIInChI=1S/C9H12O2S/c1-8(2)11-12(10)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyMGWSCKFRSMATIK-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.13
Rot. Bonds3

About propan-2-yl benzenesulfinate

propan-2-yl benzenesulfinate (PubChem CID 555960) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is propan-2-yl benzenesulfinate.

Molecular Properties

Compound Namepropan-2-yl benzenesulfinate
PubChem CID555960
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Namepropan-2-yl benzenesulfinate
SMILESCC(C)OS(=O)c1ccccc1
InChIInChI=1S/C9H12O2S/c1-8(2)11-12(10)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyMGWSCKFRSMATIK-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl benzenesulfinate?
The IUPAC name of propan-2-yl benzenesulfinate (CID 555960) is propan-2-yl benzenesulfinate.
What is the SMILES notation for propan-2-yl benzenesulfinate?
The canonical SMILES for propan-2-yl benzenesulfinate is CC(C)OS(=O)c1ccccc1.
What is the InChIKey of propan-2-yl benzenesulfinate?
The InChIKey is MGWSCKFRSMATIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-8(2)11-12(10)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of propan-2-yl benzenesulfinate?
propan-2-yl benzenesulfinate has a molecular weight of 184.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl benzenesulfinate is sourced from PubChem (CID 555960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).