2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene

C41H36Cl2O6S2 — CID 70868153

IUPAC2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene
SMILESCCC(C)(Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)Cl)cc4)cc3)ccc2c1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C41H36Cl2O6S2/c1-5-41(4,31-10-20-37(21-11-31)50(44,45)38-22-12-32(42)13-23-38)49-35-15-7-28-26-34(14-6-29(28)27-35)48-33-16-24-39(25-17-33)51(46,47)36-18-8-30(9-19-36)40(2,3)43/h6-27H,5H2,1-4H3
InChIKeyYNTFJMVOKZPMDB-UHFFFAOYSA-N
MW759.77 g/mol
LogP11.13
Rot. Bonds11

About 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene

2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene (PubChem CID 70868153) has the molecular formula C41H36Cl2O6S2 and a molecular weight of 759.77 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene
PubChem CID70868153
Molecular FormulaC41H36Cl2O6S2
Molecular Weight759.77 g/mol
Exact Mass758.13
IUPAC Name2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene
SMILESCCC(C)(Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)Cl)cc4)cc3)ccc2c1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C41H36Cl2O6S2/c1-5-41(4,31-10-20-37(21-11-31)50(44,45)38-22-12-32(42)13-23-38)49-35-15-7-28-26-34(14-6-29(28)27-35)48-33-16-24-39(25-17-33)51(46,47)36-18-8-30(9-19-36)40(2,3)43/h6-27H,5H2,1-4H3
InChIKeyYNTFJMVOKZPMDB-UHFFFAOYSA-N
XLogP11.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.77
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-chlorobutan-2-yl)phenyl]sulfonylphenoxy]-6-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]naphthalene
CID 70667610
2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
CID 71204952
1-[4-[2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]butan-2-yl]phenyl]sulfonyl-4-methylbenzene
CID 88979766
4-[4-[2-[4-[4-[4-[4-(2-hydroxypentan-2-yl)phenyl]phenoxy]phenyl]sulfonylphenyl]butan-2-yloxy]phenyl]phenol
CID 145180657
4-[2-[4-[4-(4-chlorophenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenol
CID 176913788
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59816947
[4-[4-[2-[4-[4-[4-[4-[2-[4-[4-(4-chlorobenzoyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-(4-chlorophenyl)methanone
CID 58795328
2-(4-chlorophenyl)sulfonylnaphthalene
CID 2506576
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
2-[4-[4-[4-[4-[4-(4-anthracen-2-yloxyphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]anthracene;ethane
CID 142421469
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene (CID 70868153) is 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene is CCC(C)(Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(C)Cl)cc4)cc3)ccc2c1)c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
The InChIKey is YNTFJMVOKZPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36Cl2O6S2/c1-5-41(4,31-10-20-37(21-11-31)50(44,45)38-22-12-32(42)13-23-38)49-35-15-7-28-26-34(14-6-29(28)27-35)48-33-16-24-39(25-17-33)51(46,47)36-18-8-30(9-19-36)40(2,3)43/h6-27H,5H2,1-4H3.
What are the key properties of 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene?
2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene has a molecular weight of 759.77 g/mol, XLogP of 11.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)sulfonylphenyl]butan-2-yloxy]-6-[4-[4-(2-chloropropan-2-yl)phenyl]sulfonylphenoxy]naphthalene is sourced from PubChem (CID 70868153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).