5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride

C12H10ClF3O3S — CID 88515424

IUPAC5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride
SMILESCOC1(C(F)(F)F)CC=Cc2c1cccc2S(=O)(=O)Cl
InChIInChI=1S/C12H10ClF3O3S/c1-19-11(12(14,15)16)7-3-4-8-9(11)5-2-6-10(8)20(13,17)18/h2-6H,7H2,1H3
InChIKeyUDUFKLFLOPAHFP-UHFFFAOYSA-N
MW326.72 g/mol
LogP3.43
Rot. Bonds2

About 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride

5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride (PubChem CID 88515424) has the molecular formula C12H10ClF3O3S and a molecular weight of 326.72 g/mol. Its IUPAC name is 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride
PubChem CID88515424
Molecular FormulaC12H10ClF3O3S
Molecular Weight326.72 g/mol
Exact Mass326.00
IUPAC Name5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride
SMILESCOC1(C(F)(F)F)CC=Cc2c1cccc2S(=O)(=O)Cl
InChIInChI=1S/C12H10ClF3O3S/c1-19-11(12(14,15)16)7-3-4-8-9(11)5-2-6-10(8)20(13,17)18/h2-6H,7H2,1H3
InChIKeyUDUFKLFLOPAHFP-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.72
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride?
The IUPAC name of 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride (CID 88515424) is 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride.
What is the SMILES notation for 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride?
The canonical SMILES for 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride is COC1(C(F)(F)F)CC=Cc2c1cccc2S(=O)(=O)Cl.
What is the InChIKey of 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride?
The InChIKey is UDUFKLFLOPAHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3O3S/c1-19-11(12(14,15)16)7-3-4-8-9(11)5-2-6-10(8)20(13,17)18/h2-6H,7H2,1H3.
What are the key properties of 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride?
5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride has a molecular weight of 326.72 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-(trifluoromethyl)-6H-naphthalene-1-sulfonyl chloride is sourced from PubChem (CID 88515424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).