1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol

C26H37ClO7S — CID 123434424

About 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol (PubChem CID 123434424) has the molecular formula C26H37ClO7S and a molecular weight of 529.10 g/mol. Its IUPAC name is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol
• PubChem CID: 123434424
• Molecular Formula: C26H37ClO7S
• Molecular Weight: 529.10 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol
• SMILES: COCCCCS(=O)(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1
• InChI: InChI=1S/C26H37ClO7S/c1-26(2,20-6-10-24(11-7-20)33-17-22(28)16-27)21-8-12-25(13-9-21)34-18-23(29)19-35(30,31)15-5-4-14-32-3/h6-13,22-23,28-29H,4-5,14-19H2,1-3H3
• InChIKey: SNTVYMBTRNFYFS-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.10
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol?

The IUPAC name of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol (CID 123434424) is 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol?

The canonical SMILES for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol is COCCCCS(=O)(=O)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)CCl)cc2)cc1.

What is the InChIKey of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol?

The InChIKey is SNTVYMBTRNFYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClO7S/c1-26(2,20-6-10-24(11-7-20)33-17-22(28)16-27)21-8-12-25(13-9-21)34-18-23(29)19-35(30,31)15-5-4-14-32-3/h6-13,22-23,28-29H,4-5,14-19H2,1-3H3.

What are the key properties of 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol?

1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol has a molecular weight of 529.10 g/mol, XLogP of 3.57, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-3-(4-methoxybutylsulfonyl)propan-2-ol is sourced from PubChem (CID 123434424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).