[5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide

C27H30F3NO7S3 — CID 140753278

About [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide

[5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753278) has the molecular formula C27H30F3NO7S3 and a molecular weight of 633.73 g/mol. Its IUPAC name is [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

• Compound Name: [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
• PubChem CID: 140753278
• Molecular Formula: C27H30F3NO7S3
• Molecular Weight: 633.73 g/mol
• Exact Mass: 633.11
• IUPAC Name: [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
• SMILES: O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C12CC3CC(C1)C(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)C(C3)C2
• InChI: InChI=1S/C27H30F3NO7S3/c28-27(29,30)40(33,34)31-41(35,36)38-24-18-12-17-13-19(24)16-26(14-17,15-18)25(32)37-22-8-9-23(39-10-4-1-5-11-39)21-7-3-2-6-20(21)22/h2-3,6-9,17-19,24H,1,4-5,10-16H2
• InChIKey: JWNNFIJMERUPOH-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 117.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?

The IUPAC name of [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753278) is [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide.

What is the SMILES notation for [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?

The canonical SMILES for [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide is O=C(Oc1ccc([S+]2CCCCC2)c2ccccc12)C12CC3CC(C1)C(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)C(C3)C2.

What is the InChIKey of [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?

The InChIKey is JWNNFIJMERUPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO7S3/c28-27(29,30)40(33,34)31-41(35,36)38-24-18-12-17-13-19(24)16-26(14-17,15-18)25(32)37-22-8-9-23(39-10-4-1-5-11-39)21-7-3-2-6-20(21)22/h2-3,6-9,17-19,24H,1,4-5,10-16H2.

What are the key properties of [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide?

[5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 633.73 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(thian-1-ium-1-yl)naphthalen-1-yl]oxycarbonyl-2-adamantyl]oxysulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).