sodium 5-chloro-1-benzothiophene-2-sulfinate

C8H4ClNaO2S2 — CID 165453756

IUPACsodium 5-chloro-1-benzothiophene-2-sulfinate
SMILESO=S([O-])c1cc2cc(Cl)ccc2s1.[Na+]
InChIInChI=1S/C8H5ClO2S2.Na/c9-6-1-2-7-5(3-6)4-8(12-7)13(10)11;/h1-4H,(H,10,11);/q;+1/p-1
InChIKeyUTQQQHXTNIFJKJ-UHFFFAOYSA-M
MW254.70 g/mol
LogP-0.20
Rot. Bonds1

About sodium 5-chloro-1-benzothiophene-2-sulfinate

sodium 5-chloro-1-benzothiophene-2-sulfinate (PubChem CID 165453756) has the molecular formula C8H4ClNaO2S2 and a molecular weight of 254.70 g/mol. Its IUPAC name is sodium 5-chloro-1-benzothiophene-2-sulfinate.

Molecular Properties

Compound Namesodium 5-chloro-1-benzothiophene-2-sulfinate
PubChem CID165453756
Molecular FormulaC8H4ClNaO2S2
Molecular Weight254.70 g/mol
Exact Mass253.92
IUPAC Namesodium 5-chloro-1-benzothiophene-2-sulfinate
SMILESO=S([O-])c1cc2cc(Cl)ccc2s1.[Na+]
InChIInChI=1S/C8H5ClO2S2.Na/c9-6-1-2-7-5(3-6)4-8(12-7)13(10)11;/h1-4H,(H,10,11);/q;+1/p-1
InChIKeyUTQQQHXTNIFJKJ-UHFFFAOYSA-M
XLogP-0.20
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 5-0.20
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 5-chloro-1-benzothiophene-2-sulfinate?
The IUPAC name of sodium 5-chloro-1-benzothiophene-2-sulfinate (CID 165453756) is sodium 5-chloro-1-benzothiophene-2-sulfinate.
What is the SMILES notation for sodium 5-chloro-1-benzothiophene-2-sulfinate?
The canonical SMILES for sodium 5-chloro-1-benzothiophene-2-sulfinate is O=S([O-])c1cc2cc(Cl)ccc2s1.[Na+].
What is the InChIKey of sodium 5-chloro-1-benzothiophene-2-sulfinate?
The InChIKey is UTQQQHXTNIFJKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H5ClO2S2.Na/c9-6-1-2-7-5(3-6)4-8(12-7)13(10)11;/h1-4H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 5-chloro-1-benzothiophene-2-sulfinate?
sodium 5-chloro-1-benzothiophene-2-sulfinate has a molecular weight of 254.70 g/mol, XLogP of -0.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-chloro-1-benzothiophene-2-sulfinate is sourced from PubChem (CID 165453756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).