3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C24H21F6O7S2- — CID 58364041

About 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 58364041) has the molecular formula C24H21F6O7S2- and a molecular weight of 599.55 g/mol. Its IUPAC name is 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• PubChem CID: 58364041
• Molecular Formula: C24H21F6O7S2-
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.06
• IUPAC Name: 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
• SMILES: CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)ccc2c1
• InChI: InChI=1S/C24H22F6O7S2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33/h4-13,15H,3,14H2,1-2H3,(H,31,32,33)/p-1
• InChIKey: MMMDAYPISPXIDM-UHFFFAOYSA-M
• XLogP: 6.01
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The IUPAC name of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 58364041) is 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

What is the SMILES notation for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The canonical SMILES for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CCC(C)c1ccc2cc(OCc3ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc3)ccc2c1.

What is the InChIKey of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

The InChIKey is MMMDAYPISPXIDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H22F6O7S2/c1-3-15(2)17-6-7-19-13-21(11-8-18(19)12-17)36-14-16-4-9-20(10-5-16)37-39(34,35)24(29,30)22(25,26)23(27,28)38(31,32)33/h4-13,15H,3,14H2,1-2H3,(H,31,32,33)/p-1.

What are the key properties of 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?

3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 599.55 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(6-butan-2-ylnaphthalen-2-yl)oxymethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 58364041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).