4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid

C10H11BrO2S — CID 118213964

IUPAC4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid
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)
InChIKeyPFNGAIJNUWLFCT-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.91
Rot. Bonds1

About 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid

4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid (PubChem CID 118213964) has the molecular formula C10H11BrO2S and a molecular weight of 275.17 g/mol. Its IUPAC name is 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid.

Molecular Properties

Compound Name4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid
PubChem CID118213964
Molecular FormulaC10H11BrO2S
Molecular Weight275.17 g/mol
Exact Mass273.97
IUPAC Name4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid
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)
InChIKeyPFNGAIJNUWLFCT-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromonaphthalene-1-sulfonyl Chloride
CID 2757076
4-Bromo-2,3-dimethylbenzene-1-sulfonamide
CID 21938548
4-Bromo-2,3-dimethylbenzene-1-sulfonyl chloride
CID 22889238
2-Bromonaphthalene-1-sulfonic acid
CID 4608659
4-Bromonaphthalene-1-sulfonic acid
CID 12087380
2,3-Dimethyl-4-methylsulfonylbromobenzene
CID 18757252
4-Bromo-5-fluoro-naphthalene-1-sulfonyl chloride
CID 90017308
4-Bromo-3-[[6-bromo-3-sulfo-2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzenesulfonic acid
CID 123998633
4-Bromo-2,3-dimethylbenzene-1-sulfonyl fluoride
CID 165573393
4,5-Dibromonaphthalene-1-sulfonyl fluoride
CID 165869997
4-Bromonaphthalene-1-sulfonylfluoride
CID 171326013
1-(Allylsulfonyl)-4-bromonaphthalene
CID 16484779

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid?
The IUPAC name of 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid (CID 118213964) is 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid.
What is the SMILES notation for 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid?
The canonical SMILES for 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid is O=S(O)c1ccc(Br)c2c1CCCC2.
What is the InChIKey of 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid?
The InChIKey is PFNGAIJNUWLFCT-UHFFFAOYSA-N. 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).
What are the key properties of 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid?
4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid has a molecular weight of 275.17 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6,7,8-tetrahydronaphthalene-1-sulfinic acid is sourced from PubChem (CID 118213964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).