[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide

C62H62O16S2 — CID 162118636

About [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide

[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide (PubChem CID 162118636) has the molecular formula C62H62O16S2 and a molecular weight of 1127.30 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide.

Molecular Properties

• Compound Name: [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide
• PubChem CID: 162118636
• Molecular Formula: C62H62O16S2
• Molecular Weight: 1127.30 g/mol
• Exact Mass: 1126.35
• IUPAC Name: [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide
• SMILES: C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](O)C1=Cc1ccccc1.C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.O=S=O
• InChI: InChI=1S/C31H32O8S.C31H30O6.O2S/c1-2-12-27-26(21-40(35,36)25-17-10-5-11-18-25)29(32)28(39-27)19-24(38-31(34)23-15-8-4-9-16-23)20-37-30(33)22-13-6-3-7-14-22;1-2-12-27-26(19-22-13-6-3-7-14-22)29(32)28(37-27)20-25(36-31(34)24-17-10-5-11-18-24)21-35-30(33)23-15-8-4-9-16-23;1-3-2/h2-11,13-18,24,26-29,32H,1,12,19-21H2;2-11,13-19,25,27-29,32H,1,12,20-21H2;/t24-,26-,27-,28+,29+;25-,27-,28+,29+;/m00./s1
• InChIKey: ZHCLUJJMEXUKJH-PQOOAYDYSA-N
• XLogP: 8.83
• TPSA: 232.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.30
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide?

The IUPAC name of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide (CID 162118636) is [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide.

What is the SMILES notation for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide?

The canonical SMILES for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide is C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](O)C1=Cc1ccccc1.C=CC[C@@H]1O[C@H](C[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](O)[C@H]1CS(=O)(=O)c1ccccc1.O=S=O.

What is the InChIKey of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide?

The InChIKey is ZHCLUJJMEXUKJH-PQOOAYDYSA-N. The full InChI is InChI=1S/C31H32O8S.C31H30O6.O2S/c1-2-12-27-26(21-40(35,36)25-17-10-5-11-18-25)29(32)28(39-27)19-24(38-31(34)23-15-8-4-9-16-23)20-37-30(33)22-13-6-3-7-14-22;1-2-12-27-26(19-22-13-6-3-7-14-22)29(32)28(37-27)20-25(36-31(34)24-17-10-5-11-18-24)21-35-30(33)23-15-8-4-9-16-23;1-3-2/h2-11,13-18,24,26-29,32H,1,12,19-21H2;2-11,13-19,25,27-29,32H,1,12,20-21H2;/t24-,26-,27-,28+,29+;25-,27-,28+,29+;/m00./s1.

What are the key properties of [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide?

[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide has a molecular weight of 1127.30 g/mol, XLogP of 8.83, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide is sourced from PubChem (CID 162118636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).