sodium 3,4-bis(chloromethoxy)benzenesulfinate

C8H7Cl2NaO4S — CID 144575235

IUPACsodium 3,4-bis(chloromethoxy)benzenesulfinate
SMILESO=S([O-])c1ccc(OCCl)c(OCCl)c1.[Na+]
InChIInChI=1S/C8H8Cl2O4S.Na/c9-4-13-7-2-1-6(15(11)12)3-8(7)14-5-10;/h1-3H,4-5H2,(H,11,12);/q;+1/p-1
InChIKeyHIOWSAMSZNPPOR-UHFFFAOYSA-M
MW293.10 g/mol
LogP-0.92
Rot. Bonds5

About sodium 3,4-bis(chloromethoxy)benzenesulfinate

sodium 3,4-bis(chloromethoxy)benzenesulfinate (PubChem CID 144575235) has the molecular formula C8H7Cl2NaO4S and a molecular weight of 293.10 g/mol. Its IUPAC name is sodium 3,4-bis(chloromethoxy)benzenesulfinate.

Molecular Properties

Compound Namesodium 3,4-bis(chloromethoxy)benzenesulfinate
PubChem CID144575235
Molecular FormulaC8H7Cl2NaO4S
Molecular Weight293.10 g/mol
Exact Mass291.93
IUPAC Namesodium 3,4-bis(chloromethoxy)benzenesulfinate
SMILESO=S([O-])c1ccc(OCCl)c(OCCl)c1.[Na+]
InChIInChI=1S/C8H8Cl2O4S.Na/c9-4-13-7-2-1-6(15(11)12)3-8(7)14-5-10;/h1-3H,4-5H2,(H,11,12);/q;+1/p-1
InChIKeyHIOWSAMSZNPPOR-UHFFFAOYSA-M
XLogP-0.92
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3,4-bis(chloromethoxy)benzenesulfinate?
The IUPAC name of sodium 3,4-bis(chloromethoxy)benzenesulfinate (CID 144575235) is sodium 3,4-bis(chloromethoxy)benzenesulfinate.
What is the SMILES notation for sodium 3,4-bis(chloromethoxy)benzenesulfinate?
The canonical SMILES for sodium 3,4-bis(chloromethoxy)benzenesulfinate is O=S([O-])c1ccc(OCCl)c(OCCl)c1.[Na+].
What is the InChIKey of sodium 3,4-bis(chloromethoxy)benzenesulfinate?
The InChIKey is HIOWSAMSZNPPOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8Cl2O4S.Na/c9-4-13-7-2-1-6(15(11)12)3-8(7)14-5-10;/h1-3H,4-5H2,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3,4-bis(chloromethoxy)benzenesulfinate?
sodium 3,4-bis(chloromethoxy)benzenesulfinate has a molecular weight of 293.10 g/mol, XLogP of -0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3,4-bis(chloromethoxy)benzenesulfinate is sourced from PubChem (CID 144575235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).