sodium 2-propylbenzenesulfinate

C9H11NaO2S — CID 23668103

IUPACsodium 2-propylbenzenesulfinate
SMILESCCCc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C9H12O2S.Na/c1-2-5-8-6-3-4-7-9(8)12(10)11;/h3-4,6-7H,2,5H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyMZUYRTBFBIFVMS-UHFFFAOYSA-M
MW206.24 g/mol
LogP-1.12
Rot. Bonds3

About sodium 2-propylbenzenesulfinate

sodium 2-propylbenzenesulfinate (PubChem CID 23668103) has the molecular formula C9H11NaO2S and a molecular weight of 206.24 g/mol. Its IUPAC name is sodium 2-propylbenzenesulfinate.

Molecular Properties

Compound Namesodium 2-propylbenzenesulfinate
PubChem CID23668103
Molecular FormulaC9H11NaO2S
Molecular Weight206.24 g/mol
Exact Mass206.04
IUPAC Namesodium 2-propylbenzenesulfinate
SMILESCCCc1ccccc1S(=O)[O-].[Na+]
InChIInChI=1S/C9H12O2S.Na/c1-2-5-8-6-3-4-7-9(8)12(10)11;/h3-4,6-7H,2,5H2,1H3,(H,10,11);/q;+1/p-1
InChIKeyMZUYRTBFBIFVMS-UHFFFAOYSA-M
XLogP-1.12
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 2-propylbenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-ethylbenzenesulfinate
CID 70592875
2-(3-methylbutyl)benzenesulfinate
CID 70411167
2-[2-(dimethylamino)ethyl]benzenesulfinate
CID 70894494
N-methyl-2-propylbenzenesulfinamide
CID 144853680
2-[(dimethylamino)methyl]benzenesulfinate
CID 174591318
sodium 2-(2-ethoxy-2-oxoethyl)benzenesulfinate
CID 165449914
1-(4-methylphenyl)sulfinyl-2-propylbenzene
CID 85436148
sodium 5-decylnaphthalene-1-sulfinate
CID 23706322
2-dodecylbenzenesulfinic acid
CID 15610301
barium(2+);bis(2-propylbenzoate)
CID 101299930
2-ethylsulfanylbenzenesulfinate
CID 152758437
sodium 2-bromobenzenesulfinate
CID 23721879

Frequently Asked Questions

What is the IUPAC name of sodium 2-propylbenzenesulfinate?
The IUPAC name of sodium 2-propylbenzenesulfinate (CID 23668103) is sodium 2-propylbenzenesulfinate.
What is the SMILES notation for sodium 2-propylbenzenesulfinate?
The canonical SMILES for sodium 2-propylbenzenesulfinate is CCCc1ccccc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 2-propylbenzenesulfinate?
The InChIKey is MZUYRTBFBIFVMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O2S.Na/c1-2-5-8-6-3-4-7-9(8)12(10)11;/h3-4,6-7H,2,5H2,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-propylbenzenesulfinate?
sodium 2-propylbenzenesulfinate has a molecular weight of 206.24 g/mol, XLogP of -1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-propylbenzenesulfinate is sourced from PubChem (CID 23668103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).