3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate

C42H42O8S2 — CID 134886059

IUPAC3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate
SMILESCOc1c(CCCOS(=O)(=O)c2ccc(C)cc2)ccc2cccc(-c3cccc4ccc(CCCOS(=O)(=O)c5ccc(C)cc5)c(OC)c34)c12
InChIInChI=1S/C42H42O8S2/c1-29-15-23-35(24-16-29)51(43,44)49-27-7-11-33-21-19-31-9-5-13-37(39(31)41(33)47-3)38-14-6-10-32-20-22-34(42(48-4)40(32)38)12-8-28-50-52(45,46)36-25-17-30(2)18-26-36/h5-6,9-10,13-26H,7-8,11-12,27-28H2,1-4H3
InChIKeyADJJNVJVNMMENP-UHFFFAOYSA-N
MW738.92 g/mol
LogP8.97
Rot. Bonds15

About 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate

3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate (PubChem CID 134886059) has the molecular formula C42H42O8S2 and a molecular weight of 738.92 g/mol. Its IUPAC name is 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate
PubChem CID134886059
Molecular FormulaC42H42O8S2
Molecular Weight738.92 g/mol
Exact Mass738.23
IUPAC Name3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate
SMILESCOc1c(CCCOS(=O)(=O)c2ccc(C)cc2)ccc2cccc(-c3cccc4ccc(CCCOS(=O)(=O)c5ccc(C)cc5)c(OC)c34)c12
InChIInChI=1S/C42H42O8S2/c1-29-15-23-35(24-16-29)51(43,44)49-27-7-11-33-21-19-31-9-5-13-37(39(31)41(33)47-3)38-14-6-10-32-20-22-34(42(48-4)40(32)38)12-8-28-50-52(45,46)36-25-17-30(2)18-26-36/h5-6,9-10,13-26H,7-8,11-12,27-28H2,1-4H3
InChIKeyADJJNVJVNMMENP-UHFFFAOYSA-N
XLogP8.97
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.92
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

Sodium 9,10-dimethoxyanthracene-2-sulphonate
CID 4145994
Anthracen-9-yl 3-methoxybenzenesulfonate
CID 23729679
Anthracen-9-yl 4-methoxybenzenesulfonate
CID 23729779
1,1'-Bi-2-naphthyl ditosylate
CID 12121018
5-[4-(2-Hexadecyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
CID 16077465
(1S)-1,6,8-trimethoxy-9-(4-methoxyphenyl)-7-[(4R)-2,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
CID 163044374
9,10-Dimethoxyanthracene-2-sulfonate
CID 162673
8-Methoxypyrene-1,3,6-trisulfonate
CID 4418532
5-[4-(2-Heptyl-2,5,7,8-tetramethyl-chroman-6-yl)oxy-1-(6-sulfo-1-naphthyl)but-1-enyl]naphthalene-2-sulfonic acid
CID 16077466
[8-[2-[3,5-Bis[2-[8-(trifluoromethylsulfonyloxy)anthracen-1-yl]oxyethynyl]phenyl]ethynoxy]anthracen-1-yl] trifluoromethanesulfonate
CID 134954940
[2-[4-[4,5-Dimethoxy-1-(trifluoromethylsulfonyloxy)pyren-2-yl]butyl]-4,5-dimethoxypyren-1-yl] trifluoromethanesulfonate
CID 168328929
Diphenyliodonium-9,10-dimethoxyanthracene-2-sulfonate
CID 15404962

Frequently Asked Questions

What is the IUPAC name of 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate (CID 134886059) is 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate is COc1c(CCCOS(=O)(=O)c2ccc(C)cc2)ccc2cccc(-c3cccc4ccc(CCCOS(=O)(=O)c5ccc(C)cc5)c(OC)c34)c12.
What is the InChIKey of 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is ADJJNVJVNMMENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42O8S2/c1-29-15-23-35(24-16-29)51(43,44)49-27-7-11-33-21-19-31-9-5-13-37(39(31)41(33)47-3)38-14-6-10-32-20-22-34(42(48-4)40(32)38)12-8-28-50-52(45,46)36-25-17-30(2)18-26-36/h5-6,9-10,13-26H,7-8,11-12,27-28H2,1-4H3.
What are the key properties of 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate?
3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 738.92 g/mol, XLogP of 8.97, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methoxy-8-[8-methoxy-7-[3-(4-methylphenyl)sulfonyloxypropyl]naphthalen-1-yl]naphthalen-2-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 134886059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).