[4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate

C31H37F2NO9S — CID 135582734

About [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate

[4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (PubChem CID 135582734) has the molecular formula C31H37F2NO9S and a molecular weight of 637.70 g/mol. Its IUPAC name is [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate
• PubChem CID: 135582734
• Molecular Formula: C31H37F2NO9S
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.22
• IUPAC Name: [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]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[C@H](CC[C@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H37F2NO9S/c1-41-31-30(38)29(37)28(36)27(42-31)18-44(39,40)43-25-13-2-19(3-14-25)16-20(17-34-24-11-9-23(33)10-12-24)4-15-26(35)21-5-7-22(32)8-6-21/h2-3,5-14,20,26-31,34-38H,4,15-18H2,1H3/t20-,26-,27+,28+,29-,30+,31-/m0/s1
• InChIKey: BOEZALUIIRBRJK-SEBSRTTPSA-N
• XLogP: 2.91
• TPSA: 154.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	5
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,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate?

The IUPAC name of [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate (CID 135582734) is [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate.

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

The canonical SMILES for [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]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[C@H](CC[C@H](O)c3ccc(F)cc3)CNc3ccc(F)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is BOEZALUIIRBRJK-SEBSRTTPSA-N. The full InChI is InChI=1S/C31H37F2NO9S/c1-41-31-30(38)29(37)28(36)27(42-31)18-44(39,40)43-25-13-2-19(3-14-25)16-20(17-34-24-11-9-23(33)10-12-24)4-15-26(35)21-5-7-22(32)8-6-21/h2-3,5-14,20,26-31,34-38H,4,15-18H2,1H3/t20-,26-,27+,28+,29-,30+,31-/m0/s1.

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

[4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate has a molecular weight of 637.70 g/mol, XLogP of 2.91, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,5S)-2-[(4-fluoroanilino)methyl]-5-(4-fluorophenyl)-5-hydroxypentyl]phenyl] [(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 135582734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).