2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate

C38H38O8S3 — CID 59847016

IUPAC2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Cc5cc(C)cc(S(=O)(=O)OCC(C)(C)C)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38O8S3/c1-27-6-14-33(15-7-27)47(39,40)35-18-10-31(11-19-35)46-32-12-20-36(21-13-32)48(41,42)34-16-8-29(9-17-34)24-30-22-28(2)23-37(25-30)49(43,44)45-26-38(3,4)5/h6-23,25H,24,26H2,1-5H3
InChIKeyYMULDTRYYAJTJZ-UHFFFAOYSA-N
MW718.92 g/mol
LogP8.10
Rot. Bonds11

About 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate

2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate (PubChem CID 59847016) has the molecular formula C38H38O8S3 and a molecular weight of 718.92 g/mol. Its IUPAC name is 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate
PubChem CID59847016
Molecular FormulaC38H38O8S3
Molecular Weight718.92 g/mol
Exact Mass718.17
IUPAC Name2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Cc5cc(C)cc(S(=O)(=O)OCC(C)(C)C)c5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H38O8S3/c1-27-6-14-33(15-7-27)47(39,40)35-18-10-31(11-19-35)46-32-12-20-36(21-13-32)48(41,42)34-16-8-29(9-17-34)24-30-22-28(2)23-37(25-30)49(43,44)45-26-38(3,4)5/h6-23,25H,24,26H2,1-5H3
InChIKeyYMULDTRYYAJTJZ-UHFFFAOYSA-N
XLogP8.10
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.92
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-3-(3-methylphenyl)sulfonylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158013343
4-[4-[4-[(4-methoxyphenyl)methyl]phenoxy]phenyl]sulfonyl-1,2-dimethylbenzene
CID 58427648
[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone
CID 58021566
1-methyl-4-[4-[[4-[4-[[4-[4-[[4-(4-methylphenoxy)phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]phenyl]methyl]phenoxy]benzene
CID 130432775
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
ethane;1-methoxy-4-[[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]methyl]benzene
CID 91541647
1-methyl-4-[(4-methylphenyl)methyl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene
CID 158838214
2-[4-[(4-methylphenyl)methyl]phenyl]sulfonylnaphthalene
CID 54552474
1-[4-[4-[4-[4-[4-[4-(3,5-dimethylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]-3,5-dimethylbenzene
CID 118474119
[4-[4-(4-benzylphenyl)sulfonylphenoxy]phenyl]-(4-methylphenyl)methanone;ethane;methanesulfonic acid
CID 90840479
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate?
The IUPAC name of 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate (CID 59847016) is 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate?
The canonical SMILES for 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate is Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Cc5cc(C)cc(S(=O)(=O)OCC(C)(C)C)c5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate?
The InChIKey is YMULDTRYYAJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O8S3/c1-27-6-14-33(15-7-27)47(39,40)35-18-10-31(11-19-35)46-32-12-20-36(21-13-32)48(41,42)34-16-8-29(9-17-34)24-30-22-28(2)23-37(25-30)49(43,44)45-26-38(3,4)5/h6-23,25H,24,26H2,1-5H3.
What are the key properties of 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate?
2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate has a molecular weight of 718.92 g/mol, XLogP of 8.10, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 3-methyl-5-[[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]sulfonylphenyl]methyl]benzenesulfonate is sourced from PubChem (CID 59847016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).