5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride

C17H9ClF4O3S — CID 22168505

IUPAC5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2c(Oc3ccc(C(F)(F)F)cc3F)cccc12
InChIInChI=1S/C17H9ClF4O3S/c18-26(23,24)16-6-2-3-11-12(16)4-1-5-14(11)25-15-8-7-10(9-13(15)19)17(20,21)22/h1-9H
InChIKeyCVKPVZOSAJDAHM-UHFFFAOYSA-N
MW404.77 g/mol
LogP5.72
Rot. Bonds3

About 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride

5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride (PubChem CID 22168505) has the molecular formula C17H9ClF4O3S and a molecular weight of 404.77 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride
PubChem CID22168505
Molecular FormulaC17H9ClF4O3S
Molecular Weight404.77 g/mol
Exact Mass403.99
IUPAC Name5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)c1cccc2c(Oc3ccc(C(F)(F)F)cc3F)cccc12
InChIInChI=1S/C17H9ClF4O3S/c18-26(23,24)16-6-2-3-11-12(16)4-1-5-14(11)25-15-8-7-10(9-13(15)19)17(20,21)22/h1-9H
InChIKeyCVKPVZOSAJDAHM-UHFFFAOYSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.77
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride (CID 22168505) is 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride is O=S(=O)(Cl)c1cccc2c(Oc3ccc(C(F)(F)F)cc3F)cccc12.
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride?
The InChIKey is CVKPVZOSAJDAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4O3S/c18-26(23,24)16-6-2-3-11-12(16)4-1-5-14(11)25-15-8-7-10(9-13(15)19)17(20,21)22/h1-9H.
What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride?
5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride has a molecular weight of 404.77 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethyl)phenoxy]naphthalene-1-sulfonyl chloride is sourced from PubChem (CID 22168505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).