2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate

C37H48F2I4NO8S- — CID 157439465

IUPAC2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate
SMILESC=C(C)C(=O)OC1CC(C)(C)C(C)C(C)(C)C1.C=C(C)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.[O-]c1c(F)ccc(I)c1F.[O-]c1c(I)cc(I)cc1I
InChIInChI=1S/C15H26O2.C10H17NO4S.C6H3F2IO.C6H3I3O/c1-10(2)13(16)17-12-8-14(4,5)11(3)15(6,7)9-12;1-9(2)10(12)15-6-3-11-4-7-16(13,14)8-5-11;7-3-1-2-4(9)5(8)6(3)10;7-3-1-4(8)6(10)5(9)2-3/h11-12H,1,8-9H2,2-7H3;1,3-8H2,2H3;2*1-2,10H/p-1
InChIKeyBRMMKRLAHDTEQM-UHFFFAOYSA-M
MW1212.47 g/mol
LogP6.59
Rot. Bonds6

About 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate

2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate (PubChem CID 157439465) has the molecular formula C37H48F2I4NO8S- and a molecular weight of 1212.47 g/mol. Its IUPAC name is 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate.

Molecular Properties

Compound Name2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate
PubChem CID157439465
Molecular FormulaC37H48F2I4NO8S-
Molecular Weight1212.47 g/mol
Exact Mass1211.93
IUPAC Name2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate
SMILESC=C(C)C(=O)OC1CC(C)(C)C(C)C(C)(C)C1.C=C(C)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.[O-]c1c(F)ccc(I)c1F.[O-]c1c(I)cc(I)cc1I
InChIInChI=1S/C15H26O2.C10H17NO4S.C6H3F2IO.C6H3I3O/c1-10(2)13(16)17-12-8-14(4,5)11(3)15(6,7)9-12;1-9(2)10(12)15-6-3-11-4-7-16(13,14)8-5-11;7-3-1-2-4(9)5(8)6(3)10;7-3-1-4(8)6(10)5(9)2-3/h11-12H,1,8-9H2,2-7H3;1,3-8H2,2H3;2*1-2,10H/p-1
InChIKeyBRMMKRLAHDTEQM-UHFFFAOYSA-M
XLogP6.59
TPSA137.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.47
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate?
The IUPAC name of 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate (CID 157439465) is 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate.
What is the SMILES notation for 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate?
The canonical SMILES for 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate is C=C(C)C(=O)OC1CC(C)(C)C(C)C(C)(C)C1.C=C(C)C(=O)OCC[NH+]1CCS(=O)(=O)CC1.[O-]c1c(F)ccc(I)c1F.[O-]c1c(I)cc(I)cc1I.
What is the InChIKey of 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate?
The InChIKey is BRMMKRLAHDTEQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H26O2.C10H17NO4S.C6H3F2IO.C6H3I3O/c1-10(2)13(16)17-12-8-14(4,5)11(3)15(6,7)9-12;1-9(2)10(12)15-6-3-11-4-7-16(13,14)8-5-11;7-3-1-2-4(9)5(8)6(3)10;7-3-1-4(8)6(10)5(9)2-3/h11-12H,1,8-9H2,2-7H3;1,3-8H2,2H3;2*1-2,10H/p-1.
What are the key properties of 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate?
2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate has a molecular weight of 1212.47 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-iodophenolate;2-(1,1-dioxo-1,4-thiazinan-4-ium-4-yl)ethyl 2-methylprop-2-enoate;(3,3,4,5,5-pentamethylcyclohexyl) 2-methylprop-2-enoate;2,4,6-triiodophenolate is sourced from PubChem (CID 157439465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).