2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate

C20H18I5O5S- — CID 177131442

IUPAC2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(I)cc(OCC2CCC(COc3c(I)cc(I)cc3I)CC2)cc1I
InChIInChI=1S/C20H19I5O5S/c21-13-5-15(22)19(16(23)6-13)30-10-12-3-1-11(2-4-12)9-29-14-7-17(24)20(18(25)8-14)31(26,27)28/h5-8,11-12H,1-4,9-10H2,(H,26,27,28)/p-1
InChIKeyZGFNREXVSKFLME-UHFFFAOYSA-M
MW1004.95 g/mol
LogP6.88
Rot. Bonds7

About 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate

2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate (PubChem CID 177131442) has the molecular formula C20H18I5O5S- and a molecular weight of 1004.95 g/mol. Its IUPAC name is 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate.

Molecular Properties

Compound Name2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate
PubChem CID177131442
Molecular FormulaC20H18I5O5S-
Molecular Weight1004.95 g/mol
Exact Mass1004.61
IUPAC Name2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate
SMILESO=S(=O)([O-])c1c(I)cc(OCC2CCC(COc3c(I)cc(I)cc3I)CC2)cc1I
InChIInChI=1S/C20H19I5O5S/c21-13-5-15(22)19(16(23)6-13)30-10-12-3-1-11(2-4-12)9-29-14-7-17(24)20(18(25)8-14)31(26,27)28/h5-8,11-12H,1-4,9-10H2,(H,26,27,28)/p-1
InChIKeyZGFNREXVSKFLME-UHFFFAOYSA-M
XLogP6.88
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.95
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate with MolForge

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Related Compounds

2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
CID 177131669
2,6-diiodo-4-[2-(2,4,6-trifluorophenoxy)ethoxy]benzenesulfonate
CID 177131574
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
5-[(2,4,6-triiodophenoxy)methyl]oxolane-2-carboxylic acid
CID 55187019
2,6-diiodo-4-[2-(2,4,6-tribromophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonate
CID 177132001
4-[2,2-bis[(2,3,5-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonate
CID 177131369
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694
5-(cyclopropylmethoxy)pyridine-3-sulfonamide
CID 175287072
bis(2,4,6-triiodophenyl) hydrogen phosphate
CID 102203170
2,6-dimethyl-4-[(4-methylcyclohexyl)methoxy]benzonitrile
CID 66585049
2-(cyclopropylmethoxy)-3-iodobenzaldehyde
CID 175686914
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate?
The IUPAC name of 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate (CID 177131442) is 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate.
What is the SMILES notation for 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate?
The canonical SMILES for 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate is O=S(=O)([O-])c1c(I)cc(OCC2CCC(COc3c(I)cc(I)cc3I)CC2)cc1I.
What is the InChIKey of 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate?
The InChIKey is ZGFNREXVSKFLME-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19I5O5S/c21-13-5-15(22)19(16(23)6-13)30-10-12-3-1-11(2-4-12)9-29-14-7-17(24)20(18(25)8-14)31(26,27)28/h5-8,11-12H,1-4,9-10H2,(H,26,27,28)/p-1.
What are the key properties of 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate?
2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate has a molecular weight of 1004.95 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diiodo-4-[[4-[(2,4,6-triiodophenoxy)methyl]cyclohexyl]methoxy]benzenesulfonate is sourced from PubChem (CID 177131442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).