[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate

C31H28O8S2 — CID 24754960

IUPAC[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESO=C1C[C@H](CCc2ccc(OS(=O)(=O)c3ccccc3)cc2)O[C@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C31H28O8S2/c32-25-21-28(18-13-23-11-16-26(17-12-23)38-40(33,34)29-7-3-1-4-8-29)37-31(22-25)24-14-19-27(20-15-24)39-41(35,36)30-9-5-2-6-10-30/h1-12,14-17,19-20,28,31H,13,18,21-22H2/t28-,31-/m0/s1
InChIKeySSZKJUOMZSMGIB-IZEXYCQBSA-N
MW592.69 g/mol
LogP5.64
Rot. Bonds10

About [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate

[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate (PubChem CID 24754960) has the molecular formula C31H28O8S2 and a molecular weight of 592.69 g/mol. Its IUPAC name is [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate
PubChem CID24754960
Molecular FormulaC31H28O8S2
Molecular Weight592.69 g/mol
Exact Mass592.12
IUPAC Name[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESO=C1C[C@H](CCc2ccc(OS(=O)(=O)c3ccccc3)cc2)O[C@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1
InChIInChI=1S/C31H28O8S2/c32-25-21-28(18-13-23-11-16-26(17-12-23)38-40(33,34)29-7-3-1-4-8-29)37-31(22-25)24-14-19-27(20-15-24)39-41(35,36)30-9-5-2-6-10-30/h1-12,14-17,19-20,28,31H,13,18,21-22H2/t28-,31-/m0/s1
InChIKeySSZKJUOMZSMGIB-IZEXYCQBSA-N
XLogP5.64
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.69
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate (CID 24754960) is [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate is O=C1C[C@H](CCc2ccc(OS(=O)(=O)c3ccccc3)cc2)O[C@H](c2ccc(OS(=O)(=O)c3ccccc3)cc2)C1.
What is the InChIKey of [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate?
The InChIKey is SSZKJUOMZSMGIB-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H28O8S2/c32-25-21-28(18-13-23-11-16-26(17-12-23)38-40(33,34)29-7-3-1-4-8-29)37-31(22-25)24-14-19-27(20-15-24)39-41(35,36)30-9-5-2-6-10-30/h1-12,14-17,19-20,28,31H,13,18,21-22H2/t28-,31-/m0/s1.
What are the key properties of [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate?
[4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate has a molecular weight of 592.69 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-oxooxan-2-yl]ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 24754960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).