4,4a,5,6-tetrahydronaphthalene-1-sulfinate

C10H11O2S- — CID 89058023

IUPAC4,4a,5,6-tetrahydronaphthalene-1-sulfinate
SMILESO=S([O-])C1=C2C=CCCC2CC=C1
InChIInChI=1S/C10H12O2S/c11-13(12)10-7-3-5-8-4-1-2-6-9(8)10/h2-3,6-8H,1,4-5H2,(H,11,12)/p-1
InChIKeyBOKXDUZSFYFJGH-UHFFFAOYSA-M
MW195.26 g/mol
LogP2.05
Rot. Bonds1

About 4,4a,5,6-tetrahydronaphthalene-1-sulfinate

4,4a,5,6-tetrahydronaphthalene-1-sulfinate (PubChem CID 89058023) has the molecular formula C10H11O2S- and a molecular weight of 195.26 g/mol. Its IUPAC name is 4,4a,5,6-tetrahydronaphthalene-1-sulfinate.

Molecular Properties

Compound Name4,4a,5,6-tetrahydronaphthalene-1-sulfinate
PubChem CID89058023
Molecular FormulaC10H11O2S-
Molecular Weight195.26 g/mol
Exact Mass195.05
IUPAC Name4,4a,5,6-tetrahydronaphthalene-1-sulfinate
SMILESO=S([O-])C1=C2C=CCCC2CC=C1
InChIInChI=1S/C10H12O2S/c11-13(12)10-7-3-5-8-4-1-2-6-9(8)10/h2-3,6-8H,1,4-5H2,(H,11,12)/p-1
InChIKeyBOKXDUZSFYFJGH-UHFFFAOYSA-M
XLogP2.05
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.05
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 4,4a,5,6-tetrahydronaphthalene-1-sulfinate?
The IUPAC name of 4,4a,5,6-tetrahydronaphthalene-1-sulfinate (CID 89058023) is 4,4a,5,6-tetrahydronaphthalene-1-sulfinate.
What is the SMILES notation for 4,4a,5,6-tetrahydronaphthalene-1-sulfinate?
The canonical SMILES for 4,4a,5,6-tetrahydronaphthalene-1-sulfinate is O=S([O-])C1=C2C=CCCC2CC=C1.
What is the InChIKey of 4,4a,5,6-tetrahydronaphthalene-1-sulfinate?
The InChIKey is BOKXDUZSFYFJGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O2S/c11-13(12)10-7-3-5-8-4-1-2-6-9(8)10/h2-3,6-8H,1,4-5H2,(H,11,12)/p-1.
What are the key properties of 4,4a,5,6-tetrahydronaphthalene-1-sulfinate?
4,4a,5,6-tetrahydronaphthalene-1-sulfinate has a molecular weight of 195.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6-tetrahydronaphthalene-1-sulfinate is sourced from PubChem (CID 89058023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).