sodium 8-ethylnaphthalene-2-sulfinate

C12H11NaO2S — CID 23706321

IUPACsodium 8-ethylnaphthalene-2-sulfinate
SMILESCCc1cccc2ccc(S(=O)[O-])cc12.[Na+]
InChIInChI=1S/C12H12O2S.Na/c1-2-9-4-3-5-10-6-7-11(15(13)14)8-12(9)10;/h3-8H,2H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyVDUGOCJVMLFBSW-UHFFFAOYSA-M
MW242.28 g/mol
LogP-0.36
Rot. Bonds2

About sodium 8-ethylnaphthalene-2-sulfinate

sodium 8-ethylnaphthalene-2-sulfinate (PubChem CID 23706321) has the molecular formula C12H11NaO2S and a molecular weight of 242.28 g/mol. Its IUPAC name is sodium 8-ethylnaphthalene-2-sulfinate.

Molecular Properties

Compound Namesodium 8-ethylnaphthalene-2-sulfinate
PubChem CID23706321
Molecular FormulaC12H11NaO2S
Molecular Weight242.28 g/mol
Exact Mass242.04
IUPAC Namesodium 8-ethylnaphthalene-2-sulfinate
SMILESCCc1cccc2ccc(S(=O)[O-])cc12.[Na+]
InChIInChI=1S/C12H12O2S.Na/c1-2-9-4-3-5-10-6-7-11(15(13)14)8-12(9)10;/h3-8H,2H2,1H3,(H,13,14);/q;+1/p-1
InChIKeyVDUGOCJVMLFBSW-UHFFFAOYSA-M
XLogP-0.36
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 8-chloronaphthalene-2-sulfinate
CID 23706328
1-ethyl-7-methylnaphthalene
CID 12778771
1-ethyl-7-fluoronaphthalene
CID 166534047
ethane;1-ethyl-7-methylnaphthalene
CID 91014752
4-amino-3-ethylbenzenesulfinate
CID 174393942
sodium;1-ethylnaphthalene;hydride
CID 174300793
8-ethylnaphthalene-2-carboxylic acid
CID 151555828
azane;1-ethylnaphthalene
CID 19048185
sodium 2-ethylbenzenesulfinate
CID 70592875
1-ethylnaphthalene;pyrene
CID 174849884
sodium;1-ethylnaphthalene;phenoxide
CID 159168482
sodium 3-ethoxybenzenesulfinate
CID 130538056

Frequently Asked Questions

What is the IUPAC name of sodium 8-ethylnaphthalene-2-sulfinate?
The IUPAC name of sodium 8-ethylnaphthalene-2-sulfinate (CID 23706321) is sodium 8-ethylnaphthalene-2-sulfinate.
What is the SMILES notation for sodium 8-ethylnaphthalene-2-sulfinate?
The canonical SMILES for sodium 8-ethylnaphthalene-2-sulfinate is CCc1cccc2ccc(S(=O)[O-])cc12.[Na+].
What is the InChIKey of sodium 8-ethylnaphthalene-2-sulfinate?
The InChIKey is VDUGOCJVMLFBSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12O2S.Na/c1-2-9-4-3-5-10-6-7-11(15(13)14)8-12(9)10;/h3-8H,2H2,1H3,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 8-ethylnaphthalene-2-sulfinate?
sodium 8-ethylnaphthalene-2-sulfinate has a molecular weight of 242.28 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-ethylnaphthalene-2-sulfinate is sourced from PubChem (CID 23706321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).