1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene

C32H34O8S3 — CID 153455633

IUPAC1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(OC(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H34O8S3/c1-31(2,3)39-23-7-11-25(12-8-23)41(33,34)27-15-19-29(20-16-27)43(37,38)30-21-17-28(18-22-30)42(35,36)26-13-9-24(10-14-26)40-32(4,5)6/h7-22H,1-6H3
InChIKeyWHMPMVVQXFGGEF-UHFFFAOYSA-N
MW642.82 g/mol
LogP6.54
Rot. Bonds8

About 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene

1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene (PubChem CID 153455633) has the molecular formula C32H34O8S3 and a molecular weight of 642.82 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
PubChem CID153455633
Molecular FormulaC32H34O8S3
Molecular Weight642.82 g/mol
Exact Mass642.14
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene
SMILESCC(C)(C)Oc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(OC(C)(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C32H34O8S3/c1-31(2,3)39-23-7-11-25(12-8-23)41(33,34)27-15-19-29(20-16-27)43(37,38)30-21-17-28(18-22-30)42(35,36)26-13-9-24(10-14-26)40-32(4,5)6/h7-22H,1-6H3
InChIKeyWHMPMVVQXFGGEF-UHFFFAOYSA-N
XLogP6.54
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.82
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(benzenesulfonyl)phenoxy]-4-[(2-methylpropan-2-yl)oxy]benzene
CID 155030070
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
1-[4-[4-(1,1-dihydroxyethoxy)phenyl]sulfonylphenoxy]ethane-1,1-diol
CID 88688649
1-methyl-4-[4-[4-[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylbenzene
CID 142408445
1-tert-butyl-4-[1-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]ethyl]benzene
CID 155477330
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
CID 19835225
1-methoxy-4-[4-(4-methoxyphenyl)sulfonylphenyl]sulfonylbenzene
CID 71186281
N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
CID 22358258
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
9-(4-tert-butylphenyl)-9-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenoxy]phenyl]fluorene
CID 152900210
4-[(2-methylpropan-2-yl)oxy]phenol;tris(trifluoromethanesulfonic acid)
CID 161450593
bromo-[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenyl-λ4-sulfane
CID 140512605

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene (CID 153455633) is 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene is CC(C)(C)Oc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccc(S(=O)(=O)c4ccc(OC(C)(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
The InChIKey is WHMPMVVQXFGGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O8S3/c1-31(2,3)39-23-7-11-25(12-8-23)41(33,34)27-15-19-29(20-16-27)43(37,38)30-21-17-28(18-22-30)42(35,36)26-13-9-24(10-14-26)40-32(4,5)6/h7-22H,1-6H3.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene?
1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene has a molecular weight of 642.82 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylphenyl]sulfonylphenyl]sulfonylbenzene is sourced from PubChem (CID 153455633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).