[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate

C19H12Cl2F3NO3S — CID 3667931

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C19H12Cl2F3NO3S/c20-15-3-1-2-4-18(15)29(26,27)28-14-7-5-12(6-8-14)9-17-16(21)10-13(11-25-17)19(22,23)24/h1-8,10-11H,9H2
InChIKeyOGPLTTRCYWFHJK-UHFFFAOYSA-N
MW462.28 g/mol
LogP5.77
Rot. Bonds5

About [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate (PubChem CID 3667931) has the molecular formula C19H12Cl2F3NO3S and a molecular weight of 462.28 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate
PubChem CID3667931
Molecular FormulaC19H12Cl2F3NO3S
Molecular Weight462.28 g/mol
Exact Mass460.99
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C19H12Cl2F3NO3S/c20-15-3-1-2-4-18(15)29(26,27)28-14-7-5-12(6-8-14)9-17-16(21)10-13(11-25-17)19(22,23)24/h1-8,10-11H,9H2
InChIKeyOGPLTTRCYWFHJK-UHFFFAOYSA-N
XLogP5.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.28
LogP ≤ 55.77
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 [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate (CID 3667931) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate is O=S(=O)(Oc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccccc1Cl.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate?
The InChIKey is OGPLTTRCYWFHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F3NO3S/c20-15-3-1-2-4-18(15)29(26,27)28-14-7-5-12(6-8-14)9-17-16(21)10-13(11-25-17)19(22,23)24/h1-8,10-11H,9H2.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]phenyl] 2-chlorobenzenesulfonate has a molecular weight of 462.28 g/mol, XLogP of 5.77, 5 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]methyl]phenyl] 2-chlorobenzenesulfonate is sourced from PubChem (CID 3667931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).