[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate

C41H48I4O8S2 — CID 10876948

IUPAC[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate
SMILESCC(C)(C)c1cc(I)c(OCCCS(=O)(=O)Oc2ccc(C(C)(C)c3ccc(OS(=O)(=O)CCCOc4c(I)cc(C(C)(C)C)cc4I)cc3)cc2)c(I)c1
InChIInChI=1S/C41H48I4O8S2/c1-39(2,3)29-23-33(42)37(34(43)24-29)50-19-9-21-54(46,47)52-31-15-11-27(12-16-31)41(7,8)28-13-17-32(18-14-28)53-55(48,49)22-10-20-51-38-35(44)25-30(26-36(38)45)40(4,5)6/h11-18,23-26H,9-10,19-22H2,1-8H3
InChIKeyGCRWKAPSOWDBRL-UHFFFAOYSA-N
MW1240.58 g/mol
LogP11.38
Rot. Bonds16

About [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate

[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate (PubChem CID 10876948) has the molecular formula C41H48I4O8S2 and a molecular weight of 1240.58 g/mol. Its IUPAC name is [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate.

Molecular Properties

Compound Name[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate
PubChem CID10876948
Molecular FormulaC41H48I4O8S2
Molecular Weight1240.58 g/mol
Exact Mass1239.90
IUPAC Name[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate
SMILESCC(C)(C)c1cc(I)c(OCCCS(=O)(=O)Oc2ccc(C(C)(C)c3ccc(OS(=O)(=O)CCCOc4c(I)cc(C(C)(C)C)cc4I)cc3)cc2)c(I)c1
InChIInChI=1S/C41H48I4O8S2/c1-39(2,3)29-23-33(42)37(34(43)24-29)50-19-9-21-54(46,47)52-31-15-11-27(12-16-31)41(7,8)28-13-17-32(18-14-28)53-55(48,49)22-10-20-51-38-35(44)25-30(26-36(38)45)40(4,5)6/h11-18,23-26H,9-10,19-22H2,1-8H3
InChIKeyGCRWKAPSOWDBRL-UHFFFAOYSA-N
XLogP11.38
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.58
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 2-[(2-methylpropan-2-yl)oxy]ethanesulfonate
CID 168776434
(4-tert-butylphenyl) prop-2-ene-1-sulfonate
CID 87754864
sodium;hydride;2-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]ethanesulfonic acid
CID 173434374
[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
(4-methylphenyl) decane-1-sulfonate
CID 87380183
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507
lithium;(4-tert-butylphenyl) hydrogen sulfate;hydride
CID 173469296
1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-1,1-difluoro-5-methylsulfonylpentan-2-one
CID 159447026
CID 58891754
CID 58891754
(4-tert-butylphenyl) 2-iodo-6-methylbenzenesulfonate
CID 174774825
4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate
CID 170531401
(4-tert-butylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35292720

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate?
The IUPAC name of [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate (CID 10876948) is [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate.
What is the SMILES notation for [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate?
The canonical SMILES for [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate is CC(C)(C)c1cc(I)c(OCCCS(=O)(=O)Oc2ccc(C(C)(C)c3ccc(OS(=O)(=O)CCCOc4c(I)cc(C(C)(C)C)cc4I)cc3)cc2)c(I)c1.
What is the InChIKey of [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate?
The InChIKey is GCRWKAPSOWDBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48I4O8S2/c1-39(2,3)29-23-33(42)37(34(43)24-29)50-19-9-21-54(46,47)52-31-15-11-27(12-16-31)41(7,8)28-13-17-32(18-14-28)53-55(48,49)22-10-20-51-38-35(44)25-30(26-36(38)45)40(4,5)6/h11-18,23-26H,9-10,19-22H2,1-8H3.
What are the key properties of [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate?
[4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate has a molecular weight of 1240.58 g/mol, XLogP of 11.38, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-(4-tert-butyl-2,6-diiodophenoxy)propylsulfonyloxy]phenyl]propan-2-yl]phenyl] 3-(4-tert-butyl-2,6-diiodophenoxy)propane-1-sulfonate is sourced from PubChem (CID 10876948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).