ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate

C31H37NO6S — CID 18188935

About ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate

ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate (PubChem CID 18188935) has the molecular formula C31H37NO6S and a molecular weight of 551.71 g/mol. Its IUPAC name is ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate.

Molecular Properties

• Compound Name: ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate
• PubChem CID: 18188935
• Molecular Formula: C31H37NO6S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.23
• IUPAC Name: ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate
• SMILES: CCOC(=O)C(C)(C)CCCCc1cccc(C2Oc3cccc(OC)c3-c3ccc(CS(N)(=O)=O)cc32)c1
• InChI: InChI=1S/C31H37NO6S/c1-5-37-30(33)31(2,3)17-7-6-10-21-11-8-12-23(18-21)29-25-19-22(20-39(32,34)35)15-16-24(25)28-26(36-4)13-9-14-27(28)38-29/h8-9,11-16,18-19,29H,5-7,10,17,20H2,1-4H3,(H2,32,34,35)
• InChIKey: QZUNYDKQJRTFAS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 104.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate?

The IUPAC name of ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate (CID 18188935) is ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate.

What is the SMILES notation for ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate?

The canonical SMILES for ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate is CCOC(=O)C(C)(C)CCCCc1cccc(C2Oc3cccc(OC)c3-c3ccc(CS(N)(=O)=O)cc32)c1.

What is the InChIKey of ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate?

The InChIKey is QZUNYDKQJRTFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-5-37-30(33)31(2,3)17-7-6-10-21-11-8-12-23(18-21)29-25-19-22(20-39(32,34)35)15-16-24(25)28-26(36-4)13-9-14-27(28)38-29/h8-9,11-16,18-19,29H,5-7,10,17,20H2,1-4H3,(H2,32,34,35).

What are the key properties of ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate?

ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate has a molecular weight of 551.71 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate is sourced from PubChem (CID 18188935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).