[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate

C22H14F6N2O6S — CID 2310223

IUPAC[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate
SMILESO=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14F6N2O6S/c23-21(24,25)20(22(26,27)28,36-19(31)14-6-12-17(13-7-14)30(32)33)15-8-10-16(11-9-15)29-37(34,35)18-4-2-1-3-5-18/h1-13,29H
InChIKeyZQYJJPJRNKKVHO-UHFFFAOYSA-N
MW548.42 g/mol
LogP5.57
Rot. Bonds7

About [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate

[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate (PubChem CID 2310223) has the molecular formula C22H14F6N2O6S and a molecular weight of 548.42 g/mol. Its IUPAC name is [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate
PubChem CID2310223
Molecular FormulaC22H14F6N2O6S
Molecular Weight548.42 g/mol
Exact Mass548.05
IUPAC Name[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate
SMILESO=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H14F6N2O6S/c23-21(24,25)20(22(26,27)28,36-19(31)14-6-12-17(13-7-14)30(32)33)15-8-10-16(11-9-15)29-37(34,35)18-4-2-1-3-5-18/h1-13,29H
InChIKeyZQYJJPJRNKKVHO-UHFFFAOYSA-N
XLogP5.57
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate (CID 2310223) is [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate is O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate?
The InChIKey is ZQYJJPJRNKKVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O6S/c23-21(24,25)20(22(26,27)28,36-19(31)14-6-12-17(13-7-14)30(32)33)15-8-10-16(11-9-15)29-37(34,35)18-4-2-1-3-5-18/h1-13,29H.
What are the key properties of [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate?
[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate has a molecular weight of 548.42 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 2310223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).