4-ethyl-4,4a-dihydronaphthalene-1-sulfinate

C12H13O2S- — CID 89245878

IUPAC4-ethyl-4,4a-dihydronaphthalene-1-sulfinate
SMILESCCC1C=CC(S(=O)[O-])=C2C=CC=CC21
InChIInChI=1S/C12H14O2S/c1-2-9-7-8-12(15(13)14)11-6-4-3-5-10(9)11/h3-10H,2H2,1H3,(H,13,14)/p-1
InChIKeyGWRFLJWMPDHMGU-UHFFFAOYSA-M
MW221.30 g/mol
LogP2.46
Rot. Bonds2

About 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate

4-ethyl-4,4a-dihydronaphthalene-1-sulfinate (PubChem CID 89245878) has the molecular formula C12H13O2S- and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate.

Molecular Properties

Compound Name4-ethyl-4,4a-dihydronaphthalene-1-sulfinate
PubChem CID89245878
Molecular FormulaC12H13O2S-
Molecular Weight221.30 g/mol
Exact Mass221.06
IUPAC Name4-ethyl-4,4a-dihydronaphthalene-1-sulfinate
SMILESCCC1C=CC(S(=O)[O-])=C2C=CC=CC21
InChIInChI=1S/C12H14O2S/c1-2-9-7-8-12(15(13)14)11-6-4-3-5-10(9)11/h3-10H,2H2,1H3,(H,13,14)/p-1
InChIKeyGWRFLJWMPDHMGU-UHFFFAOYSA-M
XLogP2.46
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate?
The IUPAC name of 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate (CID 89245878) is 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate.
What is the SMILES notation for 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate?
The canonical SMILES for 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate is CCC1C=CC(S(=O)[O-])=C2C=CC=CC21.
What is the InChIKey of 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate?
The InChIKey is GWRFLJWMPDHMGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14O2S/c1-2-9-7-8-12(15(13)14)11-6-4-3-5-10(9)11/h3-10H,2H2,1H3,(H,13,14)/p-1.
What are the key properties of 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate?
4-ethyl-4,4a-dihydronaphthalene-1-sulfinate has a molecular weight of 221.30 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4,4a-dihydronaphthalene-1-sulfinate is sourced from PubChem (CID 89245878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).