2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate

C49H56F7IO10S — CID 90962546

About 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate

2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate (PubChem CID 90962546) has the molecular formula C49H56F7IO10S and a molecular weight of 1096.93 g/mol. Its IUPAC name is 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate
• PubChem CID: 90962546
• Molecular Formula: C49H56F7IO10S
• Molecular Weight: 1096.93 g/mol
• Exact Mass: 1096.25
• IUPAC Name: 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate
• SMILES: CCCCCC[C@H](OC(=O)c1ccc2cc(O)ccc2c1)C(F)(F)F.CCCCCOS(=O)(=O)c1ccc(C)cc1.CCCCCOc1ccc(C(=O)O)c(F)c1F.Oc1ccc(I)c(F)c1F
• InChI: InChI=1S/C19H21F3O3.C12H14F2O3.C12H18O3S.C6H3F2IO/c1-2-3-4-5-6-17(19(20,21)22)25-18(24)15-8-7-14-12-16(23)10-9-13(14)11-15;1-2-3-4-7-17-9-6-5-8(12(15)16)10(13)11(9)14;1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12;7-5-3(9)1-2-4(10)6(5)8/h7-12,17,23H,2-6H2,1H3;5-6H,2-4,7H2,1H3,(H,15,16);6-9H,3-5,10H2,1-2H3;1-2,10H/t17-;;;/m0.../s1
• InChIKey: OWRZZFDIYOVTBZ-FCQHKQNSSA-N
• XLogP: 14.00
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.93
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate?

The IUPAC name of 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate (CID 90962546) is 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate.

What is the SMILES notation for 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate?

The canonical SMILES for 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate is CCCCCC[C@H](OC(=O)c1ccc2cc(O)ccc2c1)C(F)(F)F.CCCCCOS(=O)(=O)c1ccc(C)cc1.CCCCCOc1ccc(C(=O)O)c(F)c1F.Oc1ccc(I)c(F)c1F.

What is the InChIKey of 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate?

The InChIKey is OWRZZFDIYOVTBZ-FCQHKQNSSA-N. The full InChI is InChI=1S/C19H21F3O3.C12H14F2O3.C12H18O3S.C6H3F2IO/c1-2-3-4-5-6-17(19(20,21)22)25-18(24)15-8-7-14-12-16(23)10-9-13(14)11-15;1-2-3-4-7-17-9-6-5-8(12(15)16)10(13)11(9)14;1-3-4-5-10-15-16(13,14)12-8-6-11(2)7-9-12;7-5-3(9)1-2-4(10)6(5)8/h7-12,17,23H,2-6H2,1H3;5-6H,2-4,7H2,1H3,(H,15,16);6-9H,3-5,10H2,1-2H3;1-2,10H/t17-;;;/m0.../s1.

What are the key properties of 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate?

2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate has a molecular weight of 1096.93 g/mol, XLogP of 14.00, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-4-iodophenol;2,3-difluoro-4-pentoxybenzoic acid;pentyl 4-methylbenzenesulfonate;[(2S)-1,1,1-trifluorooctan-2-yl] 6-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 90962546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).