4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate

C10H10BrO2S- — CID 118213963

IUPAC4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(Br)c2c1CCCC2
InChIInChI=1S/C10H11BrO2S/c11-9-5-6-10(14(12)13)8-4-2-1-3-7(8)9/h5-6H,1-4H2,(H,12,13)/p-1
InChIKeyPFNGAIJNUWLFCT-UHFFFAOYSA-M
MW274.16 g/mol
LogP2.57
Rot. Bonds1

About 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate

4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate (PubChem CID 118213963) has the molecular formula C10H10BrO2S- and a molecular weight of 274.16 g/mol. Its IUPAC name is 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate.

Molecular Properties

Compound Name4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate
PubChem CID118213963
Molecular FormulaC10H10BrO2S-
Molecular Weight274.16 g/mol
Exact Mass272.96
IUPAC Name4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate
SMILESO=S([O-])c1ccc(Br)c2c1CCCC2
InChIInChI=1S/C10H11BrO2S/c11-9-5-6-10(14(12)13)8-4-2-1-3-7(8)9/h5-6H,1-4H2,(H,12,13)/p-1
InChIKeyPFNGAIJNUWLFCT-UHFFFAOYSA-M
XLogP2.57
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.16
LogP ≤ 52.57
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-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate?
The IUPAC name of 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate (CID 118213963) is 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate.
What is the SMILES notation for 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate?
The canonical SMILES for 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate is O=S([O-])c1ccc(Br)c2c1CCCC2.
What is the InChIKey of 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate?
The InChIKey is PFNGAIJNUWLFCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11BrO2S/c11-9-5-6-10(14(12)13)8-4-2-1-3-7(8)9/h5-6H,1-4H2,(H,12,13)/p-1.
What are the key properties of 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate?
4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate has a molecular weight of 274.16 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinate is sourced from PubChem (CID 118213963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).