4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide

C31H42F5NO5S — CID 22033233

About 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide

4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide (PubChem CID 22033233) has the molecular formula C31H42F5NO5S and a molecular weight of 635.74 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide.

Molecular Properties

• Compound Name: 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide
• PubChem CID: 22033233
• Molecular Formula: C31H42F5NO5S
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.27
• IUPAC Name: 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide
• SMILES: CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCCNS(=O)(=O)CCCC(F)(F)C(F)(F)F
• InChI: InChI=1S/C31H42F5NO5S/c1-29(23-12-14-24(38)15-13-23)22-42-28-21-25(39)16-17-26(28)27(29)11-8-6-4-2-3-5-7-9-19-37-43(40,41)20-10-18-30(32,33)31(34,35)36/h12-17,21,27,37-39H,2-11,18-20,22H2,1H3
• InChIKey: VHICDGSGLWDKLD-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide?

The IUPAC name of 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide (CID 22033233) is 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide.

What is the SMILES notation for 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide?

The canonical SMILES for 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide is CC1(c2ccc(O)cc2)COc2cc(O)ccc2C1CCCCCCCCCCNS(=O)(=O)CCCC(F)(F)C(F)(F)F.

What is the InChIKey of 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide?

The InChIKey is VHICDGSGLWDKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F5NO5S/c1-29(23-12-14-24(38)15-13-23)22-42-28-21-25(39)16-17-26(28)27(29)11-8-6-4-2-3-5-7-9-19-37-43(40,41)20-10-18-30(32,33)31(34,35)36/h12-17,21,27,37-39H,2-11,18-20,22H2,1H3.

What are the key properties of 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide?

4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide has a molecular weight of 635.74 g/mol, XLogP of 7.94, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide is sourced from PubChem (CID 22033233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).