4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate

C35H29IO11S-2 — CID 176750824

IUPAC4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate
SMILESO=C([O-])c1ccc(OCCOC(=O)C2C(C(=O)OCCOc3ccc(S(=O)(=O)[O-])c(I)c3)C3c4ccccc4C2C2C=CC=CC23)cc1
InChIInChI=1S/C35H31IO11S/c36-27-19-22(13-14-28(27)48(41,42)43)45-16-18-47-35(40)32-30-25-7-3-1-5-23(25)29(24-6-2-4-8-26(24)30)31(32)34(39)46-17-15-44-21-11-9-20(10-12-21)33(37)38/h1-14,19,23,25,29-32H,15-18H2,(H,37,38)(H,41,42,43)/p-2
InChIKeyYXPORYQTHVPJKY-UHFFFAOYSA-L
MW784.58 g/mol
LogP3.59
Rot. Bonds12

About 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate

4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate (PubChem CID 176750824) has the molecular formula C35H29IO11S-2 and a molecular weight of 784.58 g/mol. Its IUPAC name is 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate.

Molecular Properties

Compound Name4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate
PubChem CID176750824
Molecular FormulaC35H29IO11S-2
Molecular Weight784.58 g/mol
Exact Mass784.05
IUPAC Name4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate
SMILESO=C([O-])c1ccc(OCCOC(=O)C2C(C(=O)OCCOc3ccc(S(=O)(=O)[O-])c(I)c3)C3c4ccccc4C2C2C=CC=CC23)cc1
InChIInChI=1S/C35H31IO11S/c36-27-19-22(13-14-28(27)48(41,42)43)45-16-18-47-35(40)32-30-25-7-3-1-5-23(25)29(24-6-2-4-8-26(24)30)31(32)34(39)46-17-15-44-21-11-9-20(10-12-21)33(37)38/h1-14,19,23,25,29-32H,15-18H2,(H,37,38)(H,41,42,43)/p-2
InChIKeyYXPORYQTHVPJKY-UHFFFAOYSA-L
XLogP3.59
TPSA168.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.58
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate with MolForge

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Related Compounds

2-hydroxy-4-[2-[16-[2-(3-iodo-4-sulfophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoic acid
CID 176750846
4-[2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethoxy]-2-phenylbenzenesulfonate
CID 176596757
4-[2-(3H-indene-5-carbonyloxy)ethoxy]-2-iodobenzenesulfonic acid
CID 177265965
2-(2-adamantyl)-4-(3,4-diiodobenzoyl)oxybenzenesulfonate
CID 170531332
2-(4-sulfamoylphenoxy)ethyl 4-iodobenzoate
CID 34125400
[4-[2-(adamantane-2-carbonyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 154609833
sodium 4-(2-ethenoxyethoxy)benzoate
CID 66850784
2-(4-bromophenoxy)ethyl 2-methylcyclopropane-1-carboxylate
CID 55314844
4-[2-(4-hydroxy-2,6-diiodophenoxy)ethoxy]benzenesulfonate
CID 170531401
2-(2-adamantyl)-4-[2-(3,4-diiodobenzoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate
CID 170531405
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
4-[3-[benzyl(methyl)azaniumyl]propoxy]benzoate
CID 42232974

Frequently Asked Questions

What is the IUPAC name of 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate?
The IUPAC name of 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate (CID 176750824) is 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate.
What is the SMILES notation for 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate?
The canonical SMILES for 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate is O=C([O-])c1ccc(OCCOC(=O)C2C(C(=O)OCCOc3ccc(S(=O)(=O)[O-])c(I)c3)C3c4ccccc4C2C2C=CC=CC23)cc1.
What is the InChIKey of 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate?
The InChIKey is YXPORYQTHVPJKY-UHFFFAOYSA-L. The full InChI is InChI=1S/C35H31IO11S/c36-27-19-22(13-14-28(27)48(41,42)43)45-16-18-47-35(40)32-30-25-7-3-1-5-23(25)29(24-6-2-4-8-26(24)30)31(32)34(39)46-17-15-44-21-11-9-20(10-12-21)33(37)38/h1-14,19,23,25,29-32H,15-18H2,(H,37,38)(H,41,42,43)/p-2.
What are the key properties of 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate?
4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate has a molecular weight of 784.58 g/mol, XLogP of 3.59, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[16-[2-(3-iodo-4-sulfonatophenoxy)ethoxycarbonyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,10,12-pentaene-15-carbonyl]oxyethoxy]benzoate is sourced from PubChem (CID 176750824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).