2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid

C14H8ClF3O5S — CID 18788780

IUPAC2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)F)c1Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H8ClF3O5S/c15-24(21,22)9-6-4-8(5-7-9)23-12-10(13(19)20)2-1-3-11(12)14(16,17)18/h1-7H,(H,19,20)
InChIKeyPDWMCYCTTZUMOX-UHFFFAOYSA-N
MW380.73 g/mol
LogP4.12
Rot. Bonds4

About 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid

2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid (PubChem CID 18788780) has the molecular formula C14H8ClF3O5S and a molecular weight of 380.73 g/mol. Its IUPAC name is 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid
PubChem CID18788780
Molecular FormulaC14H8ClF3O5S
Molecular Weight380.73 g/mol
Exact Mass379.97
IUPAC Name2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cccc(C(F)(F)F)c1Oc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H8ClF3O5S/c15-24(21,22)9-6-4-8(5-7-9)23-12-10(13(19)20)2-1-3-11(12)14(16,17)18/h1-7H,(H,19,20)
InChIKeyPDWMCYCTTZUMOX-UHFFFAOYSA-N
XLogP4.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.73
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid (CID 18788780) is 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid is O=C(O)c1cccc(C(F)(F)F)c1Oc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid?
The InChIKey is PDWMCYCTTZUMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF3O5S/c15-24(21,22)9-6-4-8(5-7-9)23-12-10(13(19)20)2-1-3-11(12)14(16,17)18/h1-7H,(H,19,20).
What are the key properties of 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid?
2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid has a molecular weight of 380.73 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorosulfonylphenoxy)-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 18788780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).