3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride

C7H4ClF3O3S2 — CID 170999358

IUPAC3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC(F)(F)F)c(S)c1
InChIInChI=1S/C7H4ClF3O3S2/c8-16(12,13)4-1-2-5(6(15)3-4)14-7(9,10)11/h1-3,15H
InChIKeyVFFXKTBEERAZLV-UHFFFAOYSA-N
MW292.69 g/mol
LogP2.80
Rot. Bonds2

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

3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride (PubChem CID 170999358) has the molecular formula C7H4ClF3O3S2 and a molecular weight of 292.69 g/mol. Its IUPAC name is 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride
PubChem CID170999358
Molecular FormulaC7H4ClF3O3S2
Molecular Weight292.69 g/mol
Exact Mass291.92
IUPAC Name3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(OC(F)(F)F)c(S)c1
InChIInChI=1S/C7H4ClF3O3S2/c8-16(12,13)4-1-2-5(6(15)3-4)14-7(9,10)11/h1-3,15H
InChIKeyVFFXKTBEERAZLV-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-sulfanyl-3-(trifluoromethoxy)benzenesulfonamide
CID 170999351
2-(trifluoromethoxy)-5-(trifluoromethyl)benzenethiol
CID 170999264
carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 43247068
4-amino-3-bromo-5-(trifluoromethoxy)benzenesulfonyl chloride
CID 131623214
2-hydroxy-2-[3-sulfanyl-4-(trifluoromethoxy)phenyl]acetic acid
CID 170999310
5-methylsulfonyl-2-(trifluoromethoxy)phenol
CID 168964303
2-iodo-3-(trifluoromethoxy)benzenesulfonyl chloride
CID 170998339
3-ethyl-4-(trifluoromethoxy)benzenesulfonamide
CID 170999141
7-(trifluoromethyl)naphthalene-2-sulfonyl chloride
CID 170898735
2-fluoro-3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 172969157

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride?
The IUPAC name of 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride (CID 170999358) is 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(OC(F)(F)F)c(S)c1.
What is the InChIKey of 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride?
The InChIKey is VFFXKTBEERAZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3O3S2/c8-16(12,13)4-1-2-5(6(15)3-4)14-7(9,10)11/h1-3,15H.
What are the key properties of 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride?
3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride has a molecular weight of 292.69 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-4-(trifluoromethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 170999358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).