(2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate

C17H12F7NO3S — CID 101477254

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C17H12F7NO3S/c18-11-12(19)14(21)16(15(22)13(11)20)28-29(26,27)10-3-1-9(2-4-10)7-25-6-5-17(23,24)8-25/h1-4H,5-8H2
InChIKeyQGNLLLNTZJMQGV-UHFFFAOYSA-N
MW443.34 g/mol
LogP3.99
Rot. Bonds5

About (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate (PubChem CID 101477254) has the molecular formula C17H12F7NO3S and a molecular weight of 443.34 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate
PubChem CID101477254
Molecular FormulaC17H12F7NO3S
Molecular Weight443.34 g/mol
Exact Mass443.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C17H12F7NO3S/c18-11-12(19)14(21)16(15(22)13(11)20)28-29(26,27)10-3-1-9(2-4-10)7-25-6-5-17(23,24)8-25/h1-4H,5-8H2
InChIKeyQGNLLLNTZJMQGV-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.99
H-Bond Donors ≤ 50
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-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate (CID 101477254) is (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(CN2CCC(F)(F)C2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate?
The InChIKey is QGNLLLNTZJMQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F7NO3S/c18-11-12(19)14(21)16(15(22)13(11)20)28-29(26,27)10-3-1-9(2-4-10)7-25-6-5-17(23,24)8-25/h1-4H,5-8H2.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate has a molecular weight of 443.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[(3,3-difluoropyrrolidin-1-yl)methyl]benzenesulfonate is sourced from PubChem (CID 101477254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).