[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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Related Compounds

CID 10930244
CID 10930244
CID 10930361
CID 10930361
CID 139190656
CID 139190656
CID 24755033
CID 24755033
CID 23034148
CID 23034148
CID 23034447
CID 23034447
CID 87296637
CID 87296637
CID 87296734
CID 87296734
CID 87297237
CID 87297237
CID 87298329
CID 87298329
CID 87298537
CID 87298537
CID 140037598
CID 140037598

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).