(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate

C34H39IO8S2 — CID 157179404

IUPAC(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate
SMILESCOc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1I.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1
InChIInChI=1S/C17H19IO4S.C17H20O4S/c1-11(2)14-9-17(21-4)15(18)10-16(14)22-23(19,20)13-7-5-12(3)6-8-13;1-12(2)16-11-14(20-4)7-10-17(16)21-22(18,19)15-8-5-13(3)6-9-15/h5-11H,1-4H3;5-12H,1-4H3
InChIKeyAOJVUSVIHZOFFW-UHFFFAOYSA-N
MW766.72 g/mol
LogP8.39
Rot. Bonds10

About (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate

(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate (PubChem CID 157179404) has the molecular formula C34H39IO8S2 and a molecular weight of 766.72 g/mol. Its IUPAC name is (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate
PubChem CID157179404
Molecular FormulaC34H39IO8S2
Molecular Weight766.72 g/mol
Exact Mass766.11
IUPAC Name(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate
SMILESCOc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1I.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1
InChIInChI=1S/C17H19IO4S.C17H20O4S/c1-11(2)14-9-17(21-4)15(18)10-16(14)22-23(19,20)13-7-5-12(3)6-8-13;1-12(2)16-11-14(20-4)7-10-17(16)21-22(18,19)15-8-5-13(3)6-9-15/h5-11H,1-4H3;5-12H,1-4H3
InChIKeyAOJVUSVIHZOFFW-UHFFFAOYSA-N
XLogP8.39
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.72
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
N-(5-iodo-4-methoxy-2-propan-2-ylphenyl)-4-methylbenzenesulfonamide
CID 130474358
(5-acetyl-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;[5-(2-bromoacetyl)-4-methoxy-2-propan-2-ylphenyl] 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenol;[4-methoxy-2-propan-2-yl-5-(1,3-thiazol-4-yl)phenyl] 4-methylbenzenesulfonate
CID 161258552
4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenol;[4-methoxy-2-propan-2-yl-5-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 159042953
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
4-methoxy-1-(4-methylphenyl)sulfanyloxy-2-propan-2-ylbenzene
CID 145463563
potassium;ethanol;methane;4-methoxy-3-nitro-2-propan-2-ylphenol;4-methoxy-5-nitro-2-propan-2-ylphenol;(4-methoxy-3-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-5-nitro-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;hydroxide
CID 158041568
2,4-dimethoxy-1-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 90324050
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
[4-chloro-2-[(4-methoxyphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126207903

Frequently Asked Questions

What is the IUPAC name of (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate (CID 157179404) is (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate is COc1cc(C(C)C)c(OS(=O)(=O)c2ccc(C)cc2)cc1I.COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c(C(C)C)c1.
What is the InChIKey of (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
The InChIKey is AOJVUSVIHZOFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IO4S.C17H20O4S/c1-11(2)14-9-17(21-4)15(18)10-16(14)22-23(19,20)13-7-5-12(3)6-8-13;1-12(2)16-11-14(20-4)7-10-17(16)21-22(18,19)15-8-5-13(3)6-9-15/h5-11H,1-4H3;5-12H,1-4H3.
What are the key properties of (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate?
(5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate has a molecular weight of 766.72 g/mol, XLogP of 8.39, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-iodo-4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate;(4-methoxy-2-propan-2-ylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 157179404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).