[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate

C31H35F2NO9S — CID 11354161

About [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate

[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (PubChem CID 11354161) has the molecular formula C31H35F2NO9S and a molecular weight of 635.68 g/mol. Its IUPAC name is [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
• PubChem CID: 11354161
• Molecular Formula: C31H35F2NO9S
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.20
• IUPAC Name: [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
• SMILES: CO[C@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H35F2NO9S/c1-41-31-30(38)29(37)28(36)26(42-31)17-44(39,40)43-24-13-4-19(5-14-24)27-20(16-34(27)23-11-9-22(33)10-12-23)6-15-25(35)18-2-7-21(32)8-3-18/h2-5,7-14,20,25-31,35-38H,6,15-17H2,1H3/t20-,25-,26+,27+,28+,29-,30+,31-/m0/s1
• InChIKey: CEJCMOAIRJHBDE-ZNFOMRBHSA-N
• XLogP: 2.82
• TPSA: 145.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?

The IUPAC name of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (CID 11354161) is [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.

What is the SMILES notation for [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?

The canonical SMILES for [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate is CO[C@H]1O[C@H](CS(=O)(=O)Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)CN3c3ccc(F)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?

The InChIKey is CEJCMOAIRJHBDE-ZNFOMRBHSA-N. The full InChI is InChI=1S/C31H35F2NO9S/c1-41-31-30(38)29(37)28(36)26(42-31)17-44(39,40)43-24-13-4-19(5-14-24)27-20(16-34(27)23-11-9-22(33)10-12-23)6-15-25(35)18-2-7-21(32)8-3-18/h2-5,7-14,20,25-31,35-38H,6,15-17H2,1H3/t20-,25-,26+,27+,28+,29-,30+,31-/m0/s1.

What are the key properties of [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?

[4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate has a molecular weight of 635.68 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-yl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 11354161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).