1-(trichloromethylsulfonyl)naphthalene

C11H7Cl3O2S — CID 139626793

IUPAC1-(trichloromethylsulfonyl)naphthalene
SMILESO=S(=O)(c1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C11H7Cl3O2S/c12-11(13,14)17(15,16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyOCMUDEHCORUMEF-UHFFFAOYSA-N
MW309.60 g/mol
LogP3.94
Rot. Bonds1

About 1-(trichloromethylsulfonyl)naphthalene

1-(trichloromethylsulfonyl)naphthalene (PubChem CID 139626793) has the molecular formula C11H7Cl3O2S and a molecular weight of 309.60 g/mol. Its IUPAC name is 1-(trichloromethylsulfonyl)naphthalene.

Molecular Properties

Compound Name1-(trichloromethylsulfonyl)naphthalene
PubChem CID139626793
Molecular FormulaC11H7Cl3O2S
Molecular Weight309.60 g/mol
Exact Mass307.92
IUPAC Name1-(trichloromethylsulfonyl)naphthalene
SMILESO=S(=O)(c1cccc2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C11H7Cl3O2S/c12-11(13,14)17(15,16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChIKeyOCMUDEHCORUMEF-UHFFFAOYSA-N
XLogP3.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.60
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(trichloromethylsulfonyl)naphthalene?
The IUPAC name of 1-(trichloromethylsulfonyl)naphthalene (CID 139626793) is 1-(trichloromethylsulfonyl)naphthalene.
What is the SMILES notation for 1-(trichloromethylsulfonyl)naphthalene?
The canonical SMILES for 1-(trichloromethylsulfonyl)naphthalene is O=S(=O)(c1cccc2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(trichloromethylsulfonyl)naphthalene?
The InChIKey is OCMUDEHCORUMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3O2S/c12-11(13,14)17(15,16)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H.
What are the key properties of 1-(trichloromethylsulfonyl)naphthalene?
1-(trichloromethylsulfonyl)naphthalene has a molecular weight of 309.60 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trichloromethylsulfonyl)naphthalene is sourced from PubChem (CID 139626793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).