[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

C58H52O10S2 — CID 11636582

IUPAC[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(CC[C@H]2C[C@@H](c3c(OCc4ccccc4)cc(OCc4ccccc4)cc3OCc3ccccc3)C[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C58H52O10S2/c59-69(60,53-22-12-4-13-23-53)67-49-31-26-43(27-32-49)28-33-51-36-48(37-55(66-51)47-29-34-50(35-30-47)68-70(61,62)54-24-14-5-15-25-54)58-56(64-41-45-18-8-2-9-19-45)38-52(63-40-44-16-6-1-7-17-44)39-57(58)65-42-46-20-10-3-11-21-46/h1-27,29-32,34-35,38-39,48,51,55H,28,33,36-37,40-42H2/t48-,51+,55+/m1/s1
InChIKeyGESYACIHLUCRDB-KZGRWZEXSA-N
MW973.18 g/mol
LogP12.60
Rot. Bonds20

About [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate

[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (PubChem CID 11636582) has the molecular formula C58H52O10S2 and a molecular weight of 973.18 g/mol. Its IUPAC name is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
PubChem CID11636582
Molecular FormulaC58H52O10S2
Molecular Weight973.18 g/mol
Exact Mass972.30
IUPAC Name[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate
SMILESO=S(=O)(Oc1ccc(CC[C@H]2C[C@@H](c3c(OCc4ccccc4)cc(OCc4ccccc4)cc3OCc3ccccc3)C[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)O2)cc1)c1ccccc1
InChIInChI=1S/C58H52O10S2/c59-69(60,53-22-12-4-13-23-53)67-49-31-26-43(27-32-49)28-33-51-36-48(37-55(66-51)47-29-34-50(35-30-47)68-70(61,62)54-24-14-5-15-25-54)58-56(64-41-45-18-8-2-9-19-45)38-52(63-40-44-16-6-1-7-17-44)39-57(58)65-42-46-20-10-3-11-21-46/h1-27,29-32,34-35,38-39,48,51,55H,28,33,36-37,40-42H2/t48-,51+,55+/m1/s1
InChIKeyGESYACIHLUCRDB-KZGRWZEXSA-N
XLogP12.60
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.18
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The IUPAC name of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate (CID 11636582) is [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate.
What is the SMILES notation for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The canonical SMILES for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is O=S(=O)(Oc1ccc(CC[C@H]2C[C@@H](c3c(OCc4ccccc4)cc(OCc4ccccc4)cc3OCc3ccccc3)C[C@@H](c3ccc(OS(=O)(=O)c4ccccc4)cc3)O2)cc1)c1ccccc1.
What is the InChIKey of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
The InChIKey is GESYACIHLUCRDB-KZGRWZEXSA-N. The full InChI is InChI=1S/C58H52O10S2/c59-69(60,53-22-12-4-13-23-53)67-49-31-26-43(27-32-49)28-33-51-36-48(37-55(66-51)47-29-34-50(35-30-47)68-70(61,62)54-24-14-5-15-25-54)58-56(64-41-45-18-8-2-9-19-45)38-52(63-40-44-16-6-1-7-17-44)39-57(58)65-42-46-20-10-3-11-21-46/h1-27,29-32,34-35,38-39,48,51,55H,28,33,36-37,40-42H2/t48-,51+,55+/m1/s1.
What are the key properties of [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate?
[4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate has a molecular weight of 973.18 g/mol, XLogP of 12.60, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S,4R,6S)-6-[4-(benzenesulfonyloxy)phenyl]-4-[2,4,6-tris(phenylmethoxy)phenyl]oxan-2-yl]ethyl]phenyl] benzenesulfonate is sourced from PubChem (CID 11636582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).