1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate

C25H26FO7S2- — CID 163202587

About 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate

1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate (PubChem CID 163202587) has the molecular formula C25H26FO7S2- and a molecular weight of 521.61 g/mol. Its IUPAC name is 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate
• PubChem CID: 163202587
• Molecular Formula: C25H26FO7S2-
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.11
• IUPAC Name: 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate
• SMILES: Cc1ccc([C@H]2O[C@@H](C(C)S(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C25H27FO7S2/c1-13-3-4-16(25-23(29)21(27)22(28)24(33-25)14(2)35(30,31)32)11-17(13)12-19-9-10-20(34-19)15-5-7-18(26)8-6-15/h3-11,14,21-25,27-29H,12H2,1-2H3,(H,30,31,32)/p-1/t14?,21-,22-,23+,24-,25+/m0/s1
• InChIKey: DNLIVGUFTGXHQD-MPMKRXGYSA-M
• XLogP: 2.91
• TPSA: 127.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate?

The IUPAC name of 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate (CID 163202587) is 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate.

What is the SMILES notation for 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate?

The canonical SMILES for 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate is Cc1ccc([C@H]2O[C@@H](C(C)S(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1.

What is the InChIKey of 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate?

The InChIKey is DNLIVGUFTGXHQD-MPMKRXGYSA-M. The full InChI is InChI=1S/C25H27FO7S2/c1-13-3-4-16(25-23(29)21(27)22(28)24(33-25)14(2)35(30,31)32)11-17(13)12-19-9-10-20(34-19)15-5-7-18(26)8-6-15/h3-11,14,21-25,27-29H,12H2,1-2H3,(H,30,31,32)/p-1/t14?,21-,22-,23+,24-,25+/m0/s1.

What are the key properties of 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate?

1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate has a molecular weight of 521.61 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S,4R,5R,6R)-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonate is sourced from PubChem (CID 163202587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).