(3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate

C13H8Cl2F3NO3S — CID 585362

IUPAC(3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2F3NO3S/c14-10-5-11(15)12(19-6-10)22-23(20,21)7-8-1-3-9(4-2-8)13(16,17)18/h1-6H,7H2
InChIKeyBQULQAALQGHIJC-UHFFFAOYSA-N
MW386.18 g/mol
LogP4.32
Rot. Bonds4

About (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate

(3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate (PubChem CID 585362) has the molecular formula C13H8Cl2F3NO3S and a molecular weight of 386.18 g/mol. Its IUPAC name is (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate.

Molecular Properties

Compound Name(3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate
PubChem CID585362
Molecular FormulaC13H8Cl2F3NO3S
Molecular Weight386.18 g/mol
Exact Mass384.96
IUPAC Name(3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate
SMILESO=S(=O)(Cc1ccc(C(F)(F)F)cc1)Oc1ncc(Cl)cc1Cl
InChIInChI=1S/C13H8Cl2F3NO3S/c14-10-5-11(15)12(19-6-10)22-23(20,21)7-8-1-3-9(4-2-8)13(16,17)18/h1-6H,7H2
InChIKeyBQULQAALQGHIJC-UHFFFAOYSA-N
XLogP4.32
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.18
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate?
The IUPAC name of (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate (CID 585362) is (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate.
What is the SMILES notation for (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate?
The canonical SMILES for (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate is O=S(=O)(Cc1ccc(C(F)(F)F)cc1)Oc1ncc(Cl)cc1Cl.
What is the InChIKey of (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate?
The InChIKey is BQULQAALQGHIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NO3S/c14-10-5-11(15)12(19-6-10)22-23(20,21)7-8-1-3-9(4-2-8)13(16,17)18/h1-6H,7H2.
What are the key properties of (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate?
(3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate has a molecular weight of 386.18 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-2-pyridinyl) [4-(trifluoromethyl)phenyl]methanesulfonate is sourced from PubChem (CID 585362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).