phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate

C14H12F3NO3S2 — CID 55410300

IUPACphenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate
SMILESO=S(=O)(CCSc1ccc(C(F)(F)F)cn1)Oc1ccccc1
InChIInChI=1S/C14H12F3NO3S2/c15-14(16,17)11-6-7-13(18-10-11)22-8-9-23(19,20)21-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyHZLYDBZXDPHBQL-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.60
Rot. Bonds6

About phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate

phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate (PubChem CID 55410300) has the molecular formula C14H12F3NO3S2 and a molecular weight of 363.38 g/mol. Its IUPAC name is phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate
PubChem CID55410300
Molecular FormulaC14H12F3NO3S2
Molecular Weight363.38 g/mol
Exact Mass363.02
IUPAC Namephenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate
SMILESO=S(=O)(CCSc1ccc(C(F)(F)F)cn1)Oc1ccccc1
InChIInChI=1S/C14H12F3NO3S2/c15-14(16,17)11-6-7-13(18-10-11)22-8-9-23(19,20)21-12-4-2-1-3-5-12/h1-7,10H,8-9H2
InChIKeyHZLYDBZXDPHBQL-UHFFFAOYSA-N
XLogP3.60
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate?
The IUPAC name of phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate (CID 55410300) is phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate?
The canonical SMILES for phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate is O=S(=O)(CCSc1ccc(C(F)(F)F)cn1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate?
The InChIKey is HZLYDBZXDPHBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S2/c15-14(16,17)11-6-7-13(18-10-11)22-8-9-23(19,20)21-12-4-2-1-3-5-12/h1-7,10H,8-9H2.
What are the key properties of phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate?
phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate has a molecular weight of 363.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanesulfonate is sourced from PubChem (CID 55410300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).