[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate

C29H28Cl2NO6S- — CID 137355606

About [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate

[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate (PubChem CID 137355606) has the molecular formula C29H28Cl2NO6S- and a molecular weight of 589.52 g/mol. Its IUPAC name is [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate.

Molecular Properties

• Compound Name: [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
• PubChem CID: 137355606
• Molecular Formula: C29H28Cl2NO6S-
• Molecular Weight: 589.52 g/mol
• Exact Mass: 588.10
• IUPAC Name: [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate
• SMILES: CCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(CS(=O)[O-])c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H29Cl2NO6S/c1-2-4-24(29(34)35)32-26(20-7-11-22(30)12-8-20)27(21-9-13-23(31)14-10-21)38-25(28(32)33)16-18-5-3-6-19(15-18)17-39(36)37/h3,5-15,24-27H,2,4,16-17H2,1H3,(H,34,35)(H,36,37)/p-1/t24?,25-,26+,27-/m0/s1
• InChIKey: HEVMEWUUGWEOIO-ZAEYVGPMSA-M
• XLogP: 5.88
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate?

The IUPAC name of [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate (CID 137355606) is [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate.

What is the SMILES notation for [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate?

The canonical SMILES for [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate is CCCC(C(=O)O)N1C(=O)[C@H](Cc2cccc(CS(=O)[O-])c2)O[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate?

The InChIKey is HEVMEWUUGWEOIO-ZAEYVGPMSA-M. The full InChI is InChI=1S/C29H29Cl2NO6S/c1-2-4-24(29(34)35)32-26(20-7-11-22(30)12-8-20)27(21-9-13-23(31)14-10-21)38-25(28(32)33)16-18-5-3-6-19(15-18)17-39(36)37/h3,5-15,24-27H,2,4,16-17H2,1H3,(H,34,35)(H,36,37)/p-1/t24?,25-,26+,27-/m0/s1.

What are the key properties of [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate?

[3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate has a molecular weight of 589.52 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2S,5R,6S)-4-[(1R)-1-carboxybutyl]-5,6-bis(4-chlorophenyl)-3-oxomorpholin-2-yl]methyl]phenyl]methanesulfinate is sourced from PubChem (CID 137355606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).