2-propanoylbenzenesulfinate

C9H9O3S- — CID 138671512

IUPAC2-propanoylbenzenesulfinate
SMILESCCC(=O)c1ccccc1S(=O)[O-]
InChIInChI=1S/C9H10O3S/c1-2-8(10)7-5-3-4-6-9(7)13(11)12/h3-6H,2H2,1H3,(H,11,12)/p-1
InChIKeyQZSMPHCYCTUSHY-UHFFFAOYSA-M
MW197.24 g/mol
LogP1.52
Rot. Bonds3

About 2-propanoylbenzenesulfinate

2-propanoylbenzenesulfinate (PubChem CID 138671512) has the molecular formula C9H9O3S- and a molecular weight of 197.24 g/mol. Its IUPAC name is 2-propanoylbenzenesulfinate.

Molecular Properties

Compound Name2-propanoylbenzenesulfinate
PubChem CID138671512
Molecular FormulaC9H9O3S-
Molecular Weight197.24 g/mol
Exact Mass197.03
IUPAC Name2-propanoylbenzenesulfinate
SMILESCCC(=O)c1ccccc1S(=O)[O-]
InChIInChI=1S/C9H10O3S/c1-2-8(10)7-5-3-4-6-9(7)13(11)12/h3-6H,2H2,1H3,(H,11,12)/p-1
InChIKeyQZSMPHCYCTUSHY-UHFFFAOYSA-M
XLogP1.52
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[butyl(methyl)carbamoyl]benzenesulfinate
CID 165454901
1-(2-phosphanylphenyl)propan-1-one
CID 143391077
sodium 2-ethylbenzenesulfinate
CID 70592875
1-[2-(bromomethyl)phenyl]propan-1-one
CID 68951080
2-(2-propanoylphenyl)benzoic acid
CID 15194783
sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 165449914
2-ethylsulfanylbenzenesulfinate
CID 152758437
sodium 2-propylbenzenesulfinate
CID 23668103
2-acetamidobenzenesulfinate
CID 57024308
2-propanoylbenzoic acid;2-propylbenzoic acid
CID 159537259
1-[2-(methyldisulfanyl)phenyl]propan-1-one
CID 174805694
ethane;1-(2-ethoxyphenyl)propan-1-one
CID 145111899

Frequently Asked Questions

What is the IUPAC name of 2-propanoylbenzenesulfinate?
The IUPAC name of 2-propanoylbenzenesulfinate (CID 138671512) is 2-propanoylbenzenesulfinate.
What is the SMILES notation for 2-propanoylbenzenesulfinate?
The canonical SMILES for 2-propanoylbenzenesulfinate is CCC(=O)c1ccccc1S(=O)[O-].
What is the InChIKey of 2-propanoylbenzenesulfinate?
The InChIKey is QZSMPHCYCTUSHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10O3S/c1-2-8(10)7-5-3-4-6-9(7)13(11)12/h3-6H,2H2,1H3,(H,11,12)/p-1.
What are the key properties of 2-propanoylbenzenesulfinate?
2-propanoylbenzenesulfinate has a molecular weight of 197.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoylbenzenesulfinate is sourced from PubChem (CID 138671512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).