(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate

C19H12F5NO3S — CID 101477255

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C19H12F5NO3S/c20-14-15(21)17(23)19(18(24)16(14)22)28-29(26,27)13-8-6-11(7-9-13)10-25-12-4-2-1-3-5-12/h1-9,25H,10H2
InChIKeyIXEYBZNQEASDBI-UHFFFAOYSA-N
MW429.37 g/mol
LogP4.76
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate (PubChem CID 101477255) has the molecular formula C19H12F5NO3S and a molecular weight of 429.37 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate
PubChem CID101477255
Molecular FormulaC19H12F5NO3S
Molecular Weight429.37 g/mol
Exact Mass429.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CNc2ccccc2)cc1
InChIInChI=1S/C19H12F5NO3S/c20-14-15(21)17(23)19(18(24)16(14)22)28-29(26,27)13-8-6-11(7-9-13)10-25-12-4-2-1-3-5-12/h1-9,25H,10H2
InChIKeyIXEYBZNQEASDBI-UHFFFAOYSA-N
XLogP4.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate (CID 101477255) is (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CNc2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate?
The InChIKey is IXEYBZNQEASDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO3S/c20-14-15(21)17(23)19(18(24)16(14)22)28-29(26,27)13-8-6-11(7-9-13)10-25-12-4-2-1-3-5-12/h1-9,25H,10H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate has a molecular weight of 429.37 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-(anilinomethyl)benzenesulfonate is sourced from PubChem (CID 101477255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).