4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride

C13H5Cl2F6NO3S — CID 87206404

IUPAC4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H5Cl2F6NO3S/c14-9-3-6(12(16,17)18)5-22-11(9)25-10-2-1-7(26(15,23)24)4-8(10)13(19,20)21/h1-5H
InChIKeyCVHGKHTYJLNBSE-UHFFFAOYSA-N
MW440.15 g/mol
LogP5.49
Rot. Bonds3

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 87206404) has the molecular formula C13H5Cl2F6NO3S and a molecular weight of 440.15 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID87206404
Molecular FormulaC13H5Cl2F6NO3S
Molecular Weight440.15 g/mol
Exact Mass438.93
IUPAC Name4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C13H5Cl2F6NO3S/c14-9-3-6(12(16,17)18)5-22-11(9)25-10-2-1-7(26(15,23)24)4-8(10)13(19,20)21/h1-5H
InChIKeyCVHGKHTYJLNBSE-UHFFFAOYSA-N
XLogP5.49
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.15
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-(4-methyl-2-nitrophenoxy)-5-(trifluoromethyl)pyridine
CID 24507947
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-N-(2,3,4,5,6-pentafluorophenyl)benzenesulfonamide
CID 3759506
carbon dioxide;4-ethoxy-3-(trifluoromethyl)benzenesulfonyl chloride
CID 160634614
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline
CID 76851699
3-chloro-2-(2-iodophenoxy)-5-(trifluoromethyl)pyridine
CID 63529961
3-chloro-2-methoxy-5-(trifluoromethyl)pyridine;molecular hydrogen
CID 161307255
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
6-[2-chloro-4-(trifluoromethyl)phenoxy]pyridine-3-sulfonamide
CID 70291084
2-[2-tert-butyl-4-(3,3-dichloroprop-2-enoxy)phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
CID 21466411
3-chloro-2-(4-methylphenyl)sulfonyl-5-(trifluoromethyl)pyridine
CID 86192063
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
methyl 3-[4-chlorosulfonyl-2-(trifluoromethyl)phenoxy]propanoate
CID 150632807

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride (CID 87206404) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is CVHGKHTYJLNBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl2F6NO3S/c14-9-3-6(12(16,17)18)5-22-11(9)25-10-2-1-7(26(15,23)24)4-8(10)13(19,20)21/h1-5H.
What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride?
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 440.15 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 87206404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).