[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate

C26H23Cl2F2NO6S — CID 71542368

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate (PubChem CID 71542368) has the molecular formula C26H23Cl2F2NO6S and a molecular weight of 586.44 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate.

Molecular Properties

• Compound Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate
• PubChem CID: 71542368
• Molecular Formula: C26H23Cl2F2NO6S
• Molecular Weight: 586.44 g/mol
• Exact Mass: 585.06
• IUPAC Name: [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate
• SMILES: COc1ccc(SC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1
• InChI: InChI=1S/C26H23Cl2F2NO6S/c1-34-17-5-7-18(8-6-17)38-26(32)37-23(11-19-20(27)12-31(33)13-21(19)28)16-4-9-22(36-25(29)30)24(10-16)35-14-15-2-3-15/h4-10,12-13,15,23,25H,2-3,11,14H2,1H3/t23-/m0/s1
• InChIKey: YPASISXZDHFSDI-QHCPKHFHSA-N
• XLogP: 7.24
• TPSA: 80.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.44
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate?

The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate (CID 71542368) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate.

What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate?

The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate is COc1ccc(SC(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1.

What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate?

The InChIKey is YPASISXZDHFSDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23Cl2F2NO6S/c1-34-17-5-7-18(8-6-17)38-26(32)37-23(11-19-20(27)12-31(33)13-21(19)28)16-4-9-22(36-25(29)30)24(10-16)35-14-15-2-3-15/h4-10,12-13,15,23,25H,2-3,11,14H2,1H3/t23-/m0/s1.

What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate?

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate has a molecular weight of 586.44 g/mol, XLogP of 7.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] (4-methoxyphenyl)sulfanylformate is sourced from PubChem (CID 71542368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).