2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid

C14H15FO3S — CID 174441362

IUPAC2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid
SMILESCC(CS(=O)O)OCc1ccc2cccc(F)c2c1
InChIInChI=1S/C14H15FO3S/c1-10(9-19(16)17)18-8-11-5-6-12-3-2-4-14(15)13(12)7-11/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyQCZFZSPQBQREQN-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.11
Rot. Bonds5

About 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid

2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid (PubChem CID 174441362) has the molecular formula C14H15FO3S and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid.

Molecular Properties

Compound Name2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid
PubChem CID174441362
Molecular FormulaC14H15FO3S
Molecular Weight282.34 g/mol
Exact Mass282.07
IUPAC Name2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid
SMILESCC(CS(=O)O)OCc1ccc2cccc(F)c2c1
InChIInChI=1S/C14H15FO3S/c1-10(9-19(16)17)18-8-11-5-6-12-3-2-4-14(15)13(12)7-11/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyQCZFZSPQBQREQN-UHFFFAOYSA-N
XLogP3.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid?
The IUPAC name of 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid (CID 174441362) is 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid.
What is the SMILES notation for 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid?
The canonical SMILES for 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid is CC(CS(=O)O)OCc1ccc2cccc(F)c2c1.
What is the InChIKey of 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid?
The InChIKey is QCZFZSPQBQREQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FO3S/c1-10(9-19(16)17)18-8-11-5-6-12-3-2-4-14(15)13(12)7-11/h2-7,10H,8-9H2,1H3,(H,16,17).
What are the key properties of 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid?
2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid has a molecular weight of 282.34 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoronaphthalen-2-yl)methoxy]propane-1-sulfinic acid is sourced from PubChem (CID 174441362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).