[4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate

C32H27F3O10S3 — CID 24755033

IUPAC[4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(CC[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C32H27F3O10S3/c33-32(34,35)48(40,41)45-28-21-27(18-13-23-11-16-25(17-12-23)43-46(36,37)29-7-3-1-4-8-29)42-31(22-28)24-14-19-26(20-15-24)44-47(38,39)30-9-5-2-6-10-30/h1-12,14-17,19-21,27,31H,13,18,22H2/t27-,31-/m0/s1
InChIKeyNYVPIYOAUKGLRD-DHIFEGFHSA-N
MW724.75 g/mol
LogP6.43
Rot. Bonds12

About [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate

[4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate (PubChem CID 24755033) has the molecular formula C32H27F3O10S3 and a molecular weight of 724.75 g/mol. Its IUPAC name is [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate
PubChem CID24755033
Molecular FormulaC32H27F3O10S3
Molecular Weight724.75 g/mol
Exact Mass724.07
IUPAC Name[4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(CC[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C32H27F3O10S3/c33-32(34,35)48(40,41)45-28-21-27(18-13-23-11-16-25(17-12-23)43-46(36,37)29-7-3-1-4-8-29)42-31(22-28)24-14-19-26(20-15-24)44-47(38,39)30-9-5-2-6-10-30/h1-12,14-17,19-21,27,31H,13,18,22H2/t27-,31-/m0/s1
InChIKeyNYVPIYOAUKGLRD-DHIFEGFHSA-N
XLogP6.43
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.75
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate (CID 24755033) is [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(CC[C@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate?
The InChIKey is NYVPIYOAUKGLRD-DHIFEGFHSA-N. The full InChI is InChI=1S/C32H27F3O10S3/c33-32(34,35)48(40,41)45-28-21-27(18-13-23-11-16-25(17-12-23)43-46(36,37)29-7-3-1-4-8-29)42-31(22-28)24-14-19-26(20-15-24)44-47(38,39)30-9-5-2-6-10-30/h1-12,14-17,19-21,27,31H,13,18,22H2/t27-,31-/m0/s1.
What are the key properties of [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate?
[4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate has a molecular weight of 724.75 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,6S)-2-[4-(benzenesulfonyloxy)phenyl]-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyran-6-yl]ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 24755033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).