(2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

C76H80F9IN4O18S3 — CID 158091888

About (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate

(2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 158091888) has the molecular formula C76H80F9IN4O18S3 and a molecular weight of 1731.57 g/mol. Its IUPAC name is (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
• PubChem CID: 158091888
• Molecular Formula: C76H80F9IN4O18S3
• Molecular Weight: 1731.57 g/mol
• Exact Mass: 1730.35
• IUPAC Name: (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
• SMILES: COc1cc(C(C)=O)c(OS(=O)(=O)c2ccc(C)cc2)cc1I.COc1cc(C(C)C)c(O)cc1C(F)(F)F.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F.COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(F)(F)F.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)=O)c1
• InChI: InChI=1S/C18H19F3O4S.C16H15IO5S.C16H16O5S.C15H17F3N4O2.C11H13F3O2/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13;1-10-4-6-12(7-5-10)23(19,20)22-15-9-14(17)16(21-3)8-13(15)11(2)18;1-11-4-7-14(8-5-11)22(18,19)21-16-9-6-13(20-3)10-15(16)12(2)17;1-7(2)8-4-11(23-3)9(15(16,17)18)5-10(8)24-12-6-21-14(20)22-13(12)19;1-6(2)7-4-10(16-3)8(5-9(7)15)11(12,13)14/h5-11H,1-4H3;4-9H,1-3H3;4-10H,1-3H3;4-7H,1-3H3,(H4,19,20,21,22);4-6,15H,1-3H3
• InChIKey: FOEYFXPXVXFGSR-UHFFFAOYSA-N
• XLogP: 18.59
• TPSA: 317.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1731.57
LogP ≤ 5	18.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?

The IUPAC name of (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate (CID 158091888) is (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?

The canonical SMILES for (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is COc1cc(C(C)=O)c(OS(=O)(=O)c2ccc(C)cc2)cc1I.COc1cc(C(C)C)c(O)cc1C(F)(F)F.COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1C(F)(F)F.COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C(F)(F)F.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)=O)c1.

What is the InChIKey of (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?

The InChIKey is FOEYFXPXVXFGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S.C16H15IO5S.C16H16O5S.C15H17F3N4O2.C11H13F3O2/c1-11(2)14-9-17(24-4)15(18(19,20)21)10-16(14)25-26(22,23)13-7-5-12(3)6-8-13;1-10-4-6-12(7-5-10)23(19,20)22-15-9-14(17)16(21-3)8-13(15)11(2)18;1-11-4-7-14(8-5-11)22(18,19)21-16-9-6-13(20-3)10-15(16)12(2)17;1-7(2)8-4-11(23-3)9(15(16,17)18)5-10(8)24-12-6-21-14(20)22-13(12)19;1-6(2)7-4-10(16-3)8(5-9(7)15)11(12,13)14/h5-11H,1-4H3;4-9H,1-3H3;4-10H,1-3H3;4-7H,1-3H3,(H4,19,20,21,22);4-6,15H,1-3H3.

What are the key properties of (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate?

(2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 1731.57 g/mol, XLogP of 18.59, 21 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2-acetyl-5-iodo-4-methoxyphenyl) 4-methylbenzenesulfonate;(2-acetyl-4-methoxyphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;5-[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenoxy]pyrimidine-2,4-diamine;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 158091888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).