5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride

C9H6Cl3F3O3S — CID 86605046

IUPAC5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(Cl)(Cl)C(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H6Cl3F3O3S/c1-18-6-3-2-5(4-7(6)19(12,16)17)8(10,11)9(13,14)15/h2-4H,1H3
InChIKeyHOUNDPOLGXBKMZ-UHFFFAOYSA-N
MW357.56 g/mol
LogP3.82
Rot. Bonds3

About 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride

5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride (PubChem CID 86605046) has the molecular formula C9H6Cl3F3O3S and a molecular weight of 357.56 g/mol. Its IUPAC name is 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride
PubChem CID86605046
Molecular FormulaC9H6Cl3F3O3S
Molecular Weight357.56 g/mol
Exact Mass355.91
IUPAC Name5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride
SMILESCOc1ccc(C(Cl)(Cl)C(F)(F)F)cc1S(=O)(=O)Cl
InChIInChI=1S/C9H6Cl3F3O3S/c1-18-6-3-2-5(4-7(6)19(12,16)17)8(10,11)9(13,14)15/h2-4H,1H3
InChIKeyHOUNDPOLGXBKMZ-UHFFFAOYSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride?
The IUPAC name of 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride (CID 86605046) is 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride.
What is the SMILES notation for 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride?
The canonical SMILES for 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride is COc1ccc(C(Cl)(Cl)C(F)(F)F)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride?
The InChIKey is HOUNDPOLGXBKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl3F3O3S/c1-18-6-3-2-5(4-7(6)19(12,16)17)8(10,11)9(13,14)15/h2-4H,1H3.
What are the key properties of 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride?
5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride has a molecular weight of 357.56 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dichloro-2,2,2-trifluoroethyl)-2-methoxybenzenesulfonyl chloride is sourced from PubChem (CID 86605046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).