3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

C23H20F2N2O7S2 — CID 70027760

About 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 70027760) has the molecular formula C23H20F2N2O7S2 and a molecular weight of 538.55 g/mol. Its IUPAC name is 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

• Compound Name: 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• PubChem CID: 70027760
• Molecular Formula: C23H20F2N2O7S2
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.07
• IUPAC Name: 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
• SMILES: CS(=O)(=O)N(C(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2)S(C)(=O)=O
• InChI: InChI=1S/C23H20F2N2O7S2/c1-35(29,30)27(36(2,31)32)23(28)26-15-11-12-16-17(13-15)21(14-7-4-3-5-8-14)33-18-9-6-10-19(20(16)18)34-22(24)25/h3-13,21-22H,1-2H3,(H,26,28)
• InChIKey: QESFDHCZEPNUEU-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The IUPAC name of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (CID 70027760) is 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

What is the SMILES notation for 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The canonical SMILES for 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is CS(=O)(=O)N(C(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2)S(C)(=O)=O.

What is the InChIKey of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

The InChIKey is QESFDHCZEPNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O7S2/c1-35(29,30)27(36(2,31)32)23(28)26-15-11-12-16-17(13-15)21(14-7-4-3-5-8-14)33-18-9-6-10-19(20(16)18)34-22(24)25/h3-13,21-22H,1-2H3,(H,26,28).

What are the key properties of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?

3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 538.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 70027760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).