sodium 3-chloro-4-methylsulfanylbenzenesulfinate

C7H6ClNaO2S2 — CID 165453798

IUPACsodium 3-chloro-4-methylsulfanylbenzenesulfinate
SMILESCSc1ccc(S(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C7H7ClO2S2.Na/c1-11-7-3-2-5(12(9)10)4-6(7)8;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeyNTPBXARZYMYQIC-UHFFFAOYSA-M
MW244.70 g/mol
LogP-0.70
Rot. Bonds2

About sodium 3-chloro-4-methylsulfanylbenzenesulfinate

sodium 3-chloro-4-methylsulfanylbenzenesulfinate (PubChem CID 165453798) has the molecular formula C7H6ClNaO2S2 and a molecular weight of 244.70 g/mol. Its IUPAC name is sodium 3-chloro-4-methylsulfanylbenzenesulfinate.

Molecular Properties

Compound Namesodium 3-chloro-4-methylsulfanylbenzenesulfinate
PubChem CID165453798
Molecular FormulaC7H6ClNaO2S2
Molecular Weight244.70 g/mol
Exact Mass243.94
IUPAC Namesodium 3-chloro-4-methylsulfanylbenzenesulfinate
SMILESCSc1ccc(S(=O)[O-])cc1Cl.[Na+]
InChIInChI=1S/C7H7ClO2S2.Na/c1-11-7-3-2-5(12(9)10)4-6(7)8;/h2-4H,1H3,(H,9,10);/q;+1/p-1
InChIKeyNTPBXARZYMYQIC-UHFFFAOYSA-M
XLogP-0.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 5-0.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-chloro-4-methylsulfanylbenzenesulfinate?
The IUPAC name of sodium 3-chloro-4-methylsulfanylbenzenesulfinate (CID 165453798) is sodium 3-chloro-4-methylsulfanylbenzenesulfinate.
What is the SMILES notation for sodium 3-chloro-4-methylsulfanylbenzenesulfinate?
The canonical SMILES for sodium 3-chloro-4-methylsulfanylbenzenesulfinate is CSc1ccc(S(=O)[O-])cc1Cl.[Na+].
What is the InChIKey of sodium 3-chloro-4-methylsulfanylbenzenesulfinate?
The InChIKey is NTPBXARZYMYQIC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClO2S2.Na/c1-11-7-3-2-5(12(9)10)4-6(7)8;/h2-4H,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-chloro-4-methylsulfanylbenzenesulfinate?
sodium 3-chloro-4-methylsulfanylbenzenesulfinate has a molecular weight of 244.70 g/mol, XLogP of -0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-chloro-4-methylsulfanylbenzenesulfinate is sourced from PubChem (CID 165453798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).