2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene

C8H3ClF3NO2S2 — CID 86707612

IUPAC2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(N=C=S)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H3ClF3NO2S2/c9-6-3-5(13-4-16)1-2-7(6)17(14,15)8(10,11)12/h1-3H
InChIKeyNSAWWIGNFDDBAA-UHFFFAOYSA-N
MW301.70 g/mol
LogP3.37
Rot. Bonds2

About 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene

2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene (PubChem CID 86707612) has the molecular formula C8H3ClF3NO2S2 and a molecular weight of 301.70 g/mol. Its IUPAC name is 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene.

Molecular Properties

Compound Name2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene
PubChem CID86707612
Molecular FormulaC8H3ClF3NO2S2
Molecular Weight301.70 g/mol
Exact Mass300.92
IUPAC Name2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene
SMILESO=S(=O)(c1ccc(N=C=S)cc1Cl)C(F)(F)F
InChIInChI=1S/C8H3ClF3NO2S2/c9-6-3-5(13-4-16)1-2-7(6)17(14,15)8(10,11)12/h1-3H
InChIKeyNSAWWIGNFDDBAA-UHFFFAOYSA-N
XLogP3.37
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene?
The IUPAC name of 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene (CID 86707612) is 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene.
What is the SMILES notation for 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene?
The canonical SMILES for 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene is O=S(=O)(c1ccc(N=C=S)cc1Cl)C(F)(F)F.
What is the InChIKey of 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene?
The InChIKey is NSAWWIGNFDDBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO2S2/c9-6-3-5(13-4-16)1-2-7(6)17(14,15)8(10,11)12/h1-3H.
What are the key properties of 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene?
2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene has a molecular weight of 301.70 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-isothiocyanato-1-(trifluoromethylsulfonyl)benzene is sourced from PubChem (CID 86707612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).