7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

C10H10Cl3NO2S — CID 10736630

IUPAC7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S/c11-10(12,13)17(15,16)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2
InChIKeyRXOZPIZFRIRRDE-UHFFFAOYSA-N
MW314.62 g/mol
LogP2.43
Rot. Bonds1

About 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 10736630) has the molecular formula C10H10Cl3NO2S and a molecular weight of 314.62 g/mol. Its IUPAC name is 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID10736630
Molecular FormulaC10H10Cl3NO2S
Molecular Weight314.62 g/mol
Exact Mass312.95
IUPAC Name7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline
SMILESO=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl
InChIInChI=1S/C10H10Cl3NO2S/c11-10(12,13)17(15,16)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2
InChIKeyRXOZPIZFRIRRDE-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.62
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide
CID 5226
3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
7-Methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
3-(Fluoromethyl)-7-methanesulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 10610245
7-Methanesulfonyl-3-trifluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 44340588
7-Methylsulfanyl-1,2,3,4-tetrahydro-isoquinoline
CID 10154309
3-(fluoromethyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10108068
7-(Prop-2-ene-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 10588353
3-(fluoromethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10634951
N-ethyl-3-(fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11196556
7-sulfonyl-THIQ 24
CID 16082608
3-(Fluoromethyl)-7-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
CID 16082614

Frequently Asked Questions

What is the IUPAC name of 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline (CID 10736630) is 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline is O=S(=O)(c1ccc2c(c1)CNCC2)C(Cl)(Cl)Cl.
What is the InChIKey of 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is RXOZPIZFRIRRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl3NO2S/c11-10(12,13)17(15,16)9-2-1-7-3-4-14-6-8(7)5-9/h1-2,5,14H,3-4,6H2.
What are the key properties of 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline?
7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 314.62 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(trichloromethylsulfonyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 10736630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).