[5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate

C13H10F3NO3S — CID 21176275

IUPAC[5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C13H10F3NO3S/c1-9-2-5-11(6-3-9)21(18,19)20-12-7-4-10(8-17-12)13(14,15)16/h2-8H,1H3
InChIKeySBRHUOBIXVLJJG-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.18
Rot. Bonds3

About [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate

[5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 21176275) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
PubChem CID21176275
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name[5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C13H10F3NO3S/c1-9-2-5-11(6-3-9)21(18,19)20-12-7-4-10(8-17-12)13(14,15)16/h2-8H,1H3
InChIKeySBRHUOBIXVLJJG-UHFFFAOYSA-N
XLogP3.18
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.18
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 [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate (CID 21176275) is [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is SBRHUOBIXVLJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-9-2-5-11(6-3-9)21(18,19)20-12-7-4-10(8-17-12)13(14,15)16/h2-8H,1H3.
What are the key properties of [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
[5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 317.29 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 21176275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).