[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C33H25F9O4S — CID 142367521

About [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 142367521) has the molecular formula C33H25F9O4S and a molecular weight of 688.61 g/mol. Its IUPAC name is [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 142367521
• Molecular Formula: C33H25F9O4S
• Molecular Weight: 688.61 g/mol
• Exact Mass: 688.13
• IUPAC Name: [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: O=S(=O)(Oc1ccc(C2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C33H25F9O4S/c34-30(35,32(38,39)40)31(36,37)33(41,42)47(43,44)46-25-14-11-23(12-15-25)29-27(22-9-5-2-6-10-22)17-13-24-19-26(16-18-28(24)29)45-20-21-7-3-1-4-8-21/h1-12,14-16,18-19,27,29H,13,17,20H2/t27-,29?/m1/s1
• InChIKey: FIFCQBRBFPOHEZ-SCBLGKRXSA-N
• XLogP: 9.26
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.61
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 142367521) is [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is O=S(=O)(Oc1ccc(C2c3ccc(OCc4ccccc4)cc3CC[C@@H]2c2ccccc2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is FIFCQBRBFPOHEZ-SCBLGKRXSA-N. The full InChI is InChI=1S/C33H25F9O4S/c34-30(35,32(38,39)40)31(36,37)33(41,42)47(43,44)46-25-14-11-23(12-15-25)29-27(22-9-5-2-6-10-22)17-13-24-19-26(16-18-28(24)29)45-20-21-7-3-1-4-8-21/h1-12,14-16,18-19,27,29H,13,17,20H2/t27-,29?/m1/s1.

What are the key properties of [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 688.61 g/mol, XLogP of 9.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 142367521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).