adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)

C75H102O7S3 — CID 157282034

About adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)

adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) (PubChem CID 157282034) has the molecular formula C75H102O7S3 and a molecular weight of 1211.83 g/mol. Its IUPAC name is adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium).

Molecular Properties

• Compound Name: adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
• PubChem CID: 157282034
• Molecular Formula: C75H102O7S3
• Molecular Weight: 1211.83 g/mol
• Exact Mass: 1210.68
• IUPAC Name: adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)
• SMILES: CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)CC1C3.O=C([O-])C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/2C26H35S.C12H18O5S.C11H16O2/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;13-11(6-18(14,15)16)17-12-9-2-7-1-8(4-9)5-10(12)3-7;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h2*12-13,15-22H,2-11,14H2,1H3;7-10,12H,1-6H2,(H,14,15,16);7-9H,1-6H2,(H,12,13)/q2*+1;;/p-2
• InChIKey: AZTVSMRIPDCTPT-UHFFFAOYSA-L
• XLogP: 19.94
• TPSA: 123.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.83
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?

The IUPAC name of adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) (CID 157282034) is adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium).

What is the SMILES notation for adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?

The canonical SMILES for adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) is CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.CCCCCCCCCCCCc1ccc(-[s+]2ccc3ccccc32)cc1.O=C(CS(=O)(=O)[O-])OC1C2CC3CC(C2)CC1C3.O=C([O-])C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?

The InChIKey is AZTVSMRIPDCTPT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H35S.C12H18O5S.C11H16O2/c2*1-2-3-4-5-6-7-8-9-10-11-14-23-17-19-25(20-18-23)27-22-21-24-15-12-13-16-26(24)27;13-11(6-18(14,15)16)17-12-9-2-7-1-8(4-9)5-10(12)3-7;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h2*12-13,15-22H,2-11,14H2,1H3;7-10,12H,1-6H2,(H,14,15,16);7-9H,1-6H2,(H,12,13)/q2*+1;;/p-2.

What are the key properties of adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium)?

adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) has a molecular weight of 1211.83 g/mol, XLogP of 19.94, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for adamantane-1-carboxylate;2-(2-adamantyloxy)-2-oxoethanesulfonate;bis(1-(4-dodecylphenyl)-1-benzothiophen-1-ium) is sourced from PubChem (CID 157282034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).