4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne

C43H26N2O8S — CID 158030734

About 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne

4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne (PubChem CID 158030734) has the molecular formula C43H26N2O8S and a molecular weight of 730.75 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne.

Molecular Properties

• Compound Name: 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne
• PubChem CID: 158030734
• Molecular Formula: C43H26N2O8S
• Molecular Weight: 730.75 g/mol
• Exact Mass: 730.14
• IUPAC Name: 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C(O)c1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
• InChI: InChI=1S/C22H22N2O8S.C21H4/c25-19(15-1-3-16(4-2-15)20(26)27)23-11-9-22(10-12-23)24(13-14-32-22)33(30,31)18-7-5-17(6-8-18)21(28)29;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-8H,9-14H2,(H,26,27)(H,28,29);1H,2H3
• InChIKey: FHDPLIDLOGHMNV-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 141.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.75
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne?

The IUPAC name of 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne (CID 158030734) is 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne.

What is the SMILES notation for 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne?

The canonical SMILES for 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C(O)c1ccc(C(=O)N2CCC3(CC2)OCCN3S(=O)(=O)c2ccc(C(=O)O)cc2)cc1.

What is the InChIKey of 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne?

The InChIKey is FHDPLIDLOGHMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O8S.C21H4/c25-19(15-1-3-16(4-2-15)20(26)27)23-11-9-22(10-12-23)24(13-14-32-22)33(30,31)18-7-5-17(6-8-18)21(28)29;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h1-8H,9-14H2,(H,26,27)(H,28,29);1H,2H3.

What are the key properties of 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne?

4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne has a molecular weight of 730.75 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne is sourced from PubChem (CID 158030734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).