2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate

C42H36N2O8S2 — CID 100930715

IUPAC2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(-c3ccc4ccc5ccc(-c6ccc(OCCOS(=O)(=O)c7ccc(C)cc7)cc6)nc5c4n3)cc2)cc1
InChIInChI=1S/C42H36N2O8S2/c1-29-3-19-37(20-4-29)53(45,46)51-27-25-49-35-15-9-31(10-16-35)39-23-13-33-7-8-34-14-24-40(44-42(34)41(33)43-39)32-11-17-36(18-12-32)50-26-28-52-54(47,48)38-21-5-30(2)6-22-38/h3-24H,25-28H2,1-2H3
InChIKeyOWCMVNPAOBPRNG-UHFFFAOYSA-N
MW760.89 g/mol
LogP8.30
Rot. Bonds14

About 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 100930715) has the molecular formula C42H36N2O8S2 and a molecular weight of 760.89 g/mol. Its IUPAC name is 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID100930715
Molecular FormulaC42H36N2O8S2
Molecular Weight760.89 g/mol
Exact Mass760.19
IUPAC Name2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOc2ccc(-c3ccc4ccc5ccc(-c6ccc(OCCOS(=O)(=O)c7ccc(C)cc7)cc6)nc5c4n3)cc2)cc1
InChIInChI=1S/C42H36N2O8S2/c1-29-3-19-37(20-4-29)53(45,46)51-27-25-49-35-15-9-31(10-16-35)39-23-13-33-7-8-34-14-24-40(44-42(34)41(33)43-39)32-11-17-36(18-12-32)50-26-28-52-54(47,48)38-21-5-30(2)6-22-38/h3-24H,25-28H2,1-2H3
InChIKeyOWCMVNPAOBPRNG-UHFFFAOYSA-N
XLogP8.30
TPSA130.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline
CID 58954181
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
CID 10865412
2-pyridin-3-yloxyethyl 4-methylbenzenesulfonate
CID 144959689
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
2-(4-methoxyphenoxy)sulfonyloxyethyl 4-methylbenzenesulfonate;hydrate
CID 158521321
2-amino-3-[2-iodo-5-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]propanoic acid
CID 90266326
4-[4-[9-[4-(4-hydroxybutoxy)phenyl]-1,10-phenanthrolin-2-yl]phenoxy]butan-1-ol
CID 100930714
(4-iodophenoxy)methyl 4-methylbenzenesulfonate
CID 155059347
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
2-[4-[2-[2-[2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-8-(3-methylphenyl)-1,10-phenanthroline
CID 58954213
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 100930715) is 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(-c3ccc4ccc5ccc(-c6ccc(OCCOS(=O)(=O)c7ccc(C)cc7)cc6)nc5c4n3)cc2)cc1.
What is the InChIKey of 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is OWCMVNPAOBPRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O8S2/c1-29-3-19-37(20-4-29)53(45,46)51-27-25-49-35-15-9-31(10-16-35)39-23-13-33-7-8-34-14-24-40(44-42(34)41(33)43-39)32-11-17-36(18-12-32)50-26-28-52-54(47,48)38-21-5-30(2)6-22-38/h3-24H,25-28H2,1-2H3.
What are the key properties of 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 760.89 g/mol, XLogP of 8.30, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]-1,10-phenanthrolin-2-yl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 100930715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).