3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate

C11H13O3S- — CID 175223208

IUPAC3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate
SMILESCOc1cc2c(cc1S(=O)[O-])CCCC2
InChIInChI=1S/C11H14O3S/c1-14-10-6-8-4-2-3-5-9(8)7-11(10)15(12)13/h6-7H,2-5H2,1H3,(H,12,13)/p-1
InChIKeyMFMNGMMSKLCIIU-UHFFFAOYSA-M
MW225.29 g/mol
LogP1.81
Rot. Bonds2

About 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate

3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate (PubChem CID 175223208) has the molecular formula C11H13O3S- and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate.

Molecular Properties

Compound Name3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate
PubChem CID175223208
Molecular FormulaC11H13O3S-
Molecular Weight225.29 g/mol
Exact Mass225.06
IUPAC Name3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate
SMILESCOc1cc2c(cc1S(=O)[O-])CCCC2
InChIInChI=1S/C11H14O3S/c1-14-10-6-8-4-2-3-5-9(8)7-11(10)15(12)13/h6-7H,2-5H2,1H3,(H,12,13)/p-1
InChIKeyMFMNGMMSKLCIIU-UHFFFAOYSA-M
XLogP1.81
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.81
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 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate?
The IUPAC name of 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate (CID 175223208) is 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate.
What is the SMILES notation for 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate?
The canonical SMILES for 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate is COc1cc2c(cc1S(=O)[O-])CCCC2.
What is the InChIKey of 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate?
The InChIKey is MFMNGMMSKLCIIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3S/c1-14-10-6-8-4-2-3-5-9(8)7-11(10)15(12)13/h6-7H,2-5H2,1H3,(H,12,13)/p-1.
What are the key properties of 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate?
3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate has a molecular weight of 225.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5,6,7,8-tetrahydronaphthalene-2-sulfinate is sourced from PubChem (CID 175223208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).