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

C22H15F6NO4S — CID 2310500

IUPAC[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate
SMILESO=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H15F6NO4S/c23-21(24,25)20(22(26,27)28,33-19(30)15-7-3-1-4-8-15)16-11-13-17(14-12-16)29-34(31,32)18-9-5-2-6-10-18/h1-14,29H
InChIKeyCUOUZTHBEOBXGD-UHFFFAOYSA-N
MW503.42 g/mol
LogP5.66
Rot. Bonds6

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

[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate (PubChem CID 2310500) has the molecular formula C22H15F6NO4S and a molecular weight of 503.42 g/mol. Its IUPAC name is [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate
PubChem CID2310500
Molecular FormulaC22H15F6NO4S
Molecular Weight503.42 g/mol
Exact Mass503.06
IUPAC Name[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate
SMILESO=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C22H15F6NO4S/c23-21(24,25)20(22(26,27)28,33-19(30)15-7-3-1-4-8-15)16-11-13-17(14-12-16)29-34(31,32)18-9-5-2-6-10-18/h1-14,29H
InChIKeyCUOUZTHBEOBXGD-UHFFFAOYSA-N
XLogP5.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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] benzoate?
The IUPAC name of [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate (CID 2310500) is [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate.
What is the SMILES notation for [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate?
The canonical SMILES for [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate is O=C(OC(c1ccc(NS(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate?
The InChIKey is CUOUZTHBEOBXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6NO4S/c23-21(24,25)20(22(26,27)28,33-19(30)15-7-3-1-4-8-15)16-11-13-17(14-12-16)29-34(31,32)18-9-5-2-6-10-18/h1-14,29H.
What are the key properties of [2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate?
[2-[4-(benzenesulfonamido)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] benzoate has a molecular weight of 503.42 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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] benzoate is sourced from PubChem (CID 2310500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).