[4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate

C27H18F6O6S2 — CID 22572249

IUPAC[4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H18F6O6S2/c28-26(29,30)25(27(31,32)33,19-11-15-21(16-12-19)38-40(34,35)23-7-3-1-4-8-23)20-13-17-22(18-14-20)39-41(36,37)24-9-5-2-6-10-24/h1-18H
InChIKeyBJPNDEXXHLVCKB-UHFFFAOYSA-N
MW616.56 g/mol
LogP6.63
Rot. Bonds8

About [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate

[4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate (PubChem CID 22572249) has the molecular formula C27H18F6O6S2 and a molecular weight of 616.56 g/mol. Its IUPAC name is [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate
PubChem CID22572249
Molecular FormulaC27H18F6O6S2
Molecular Weight616.56 g/mol
Exact Mass616.04
IUPAC Name[4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C27H18F6O6S2/c28-26(29,30)25(27(31,32)33,19-11-15-21(16-12-19)38-40(34,35)23-7-3-1-4-8-23)20-13-17-22(18-14-20)39-41(36,37)24-9-5-2-6-10-24/h1-18H
InChIKeyBJPNDEXXHLVCKB-UHFFFAOYSA-N
XLogP6.63
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate (CID 22572249) is [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate?
The InChIKey is BJPNDEXXHLVCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6O6S2/c28-26(29,30)25(27(31,32)33,19-11-15-21(16-12-19)38-40(34,35)23-7-3-1-4-8-23)20-13-17-22(18-14-20)39-41(36,37)24-9-5-2-6-10-24/h1-18H.
What are the key properties of [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate?
[4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate has a molecular weight of 616.56 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(benzenesulfonyloxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 22572249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).