4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide

C33H46F5NO7S — CID 22033104

About 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide

4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide (PubChem CID 22033104) has the molecular formula C33H46F5NO7S and a molecular weight of 695.79 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide.

Molecular Properties

• Compound Name: 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide
• PubChem CID: 22033104
• Molecular Formula: C33H46F5NO7S
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.29
• IUPAC Name: 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide
• SMILES: COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCNS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1
• InChI: InChI=1S/C33H46F5NO7S/c1-31(25-12-14-26(15-13-25)45-23-42-2)22-44-30-21-27(46-24-43-3)16-17-28(30)29(31)11-8-6-4-5-7-9-19-39-47(40,41)20-10-18-32(34,35)33(36,37)38/h12-17,21,29,39H,4-11,18-20,22-24H2,1-3H3
• InChIKey: AQXILNDBNPZBKI-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide?

The IUPAC name of 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide (CID 22033104) is 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide.

What is the SMILES notation for 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide?

The canonical SMILES for 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide is COCOc1ccc(C2(C)COc3cc(OCOC)ccc3C2CCCCCCCCNS(=O)(=O)CCCC(F)(F)C(F)(F)F)cc1.

What is the InChIKey of 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide?

The InChIKey is AQXILNDBNPZBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46F5NO7S/c1-31(25-12-14-26(15-13-25)45-23-42-2)22-44-30-21-27(46-24-43-3)16-17-28(30)29(31)11-8-6-4-5-7-9-19-39-47(40,41)20-10-18-32(34,35)33(36,37)38/h12-17,21,29,39H,4-11,18-20,22-24H2,1-3H3.

What are the key properties of 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide?

4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide has a molecular weight of 695.79 g/mol, XLogP of 7.71, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,5-pentafluoro-N-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]pentane-1-sulfonamide is sourced from PubChem (CID 22033104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).