4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride

C8H3ClF3NO3S2 — CID 118822288

IUPAC4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(OC(F)(F)F)c1S
InChIInChI=1S/C8H3ClF3NO3S2/c9-18(14,15)5-2-1-4(3-13)7(17)6(5)16-8(10,11)12/h1-2,17H
InChIKeyGOCIRMAUMTUITG-UHFFFAOYSA-N
MW317.70 g/mol
LogP2.67
Rot. Bonds2

About 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride

4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 118822288) has the molecular formula C8H3ClF3NO3S2 and a molecular weight of 317.70 g/mol. Its IUPAC name is 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID118822288
Molecular FormulaC8H3ClF3NO3S2
Molecular Weight317.70 g/mol
Exact Mass316.92
IUPAC Name4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride
SMILESN#Cc1ccc(S(=O)(=O)Cl)c(OC(F)(F)F)c1S
InChIInChI=1S/C8H3ClF3NO3S2/c9-18(14,15)5-2-1-4(3-13)7(17)6(5)16-8(10,11)12/h1-2,17H
InChIKeyGOCIRMAUMTUITG-UHFFFAOYSA-N
XLogP2.67
TPSA67.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride (CID 118822288) is 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride is N#Cc1ccc(S(=O)(=O)Cl)c(OC(F)(F)F)c1S.
What is the InChIKey of 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is GOCIRMAUMTUITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF3NO3S2/c9-18(14,15)5-2-1-4(3-13)7(17)6(5)16-8(10,11)12/h1-2,17H.
What are the key properties of 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride?
4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 317.70 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-sulfanyl-2-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 118822288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).