1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene

C33H38O4S — CID 71153664

IUPAC1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
SMILESCCC(C)(C)Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(C)(CC)CC)cc3)cc2)c2ccccc12
InChIInChI=1S/C33H38O4S/c1-7-32(4,5)37-31-23-22-30(28-12-10-11-13-29(28)31)36-25-16-20-27(21-17-25)38(34,35)26-18-14-24(15-19-26)33(6,8-2)9-3/h10-23H,7-9H2,1-6H3
InChIKeyVVQPQSXTYAQTEN-UHFFFAOYSA-N
MW530.73 g/mol
LogP9.11
Rot. Bonds10

About 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene

1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene (PubChem CID 71153664) has the molecular formula C33H38O4S and a molecular weight of 530.73 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene.

Molecular Properties

Compound Name1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
PubChem CID71153664
Molecular FormulaC33H38O4S
Molecular Weight530.73 g/mol
Exact Mass530.25
IUPAC Name1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
SMILESCCC(C)(C)Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(C)(CC)CC)cc3)cc2)c2ccccc12
InChIInChI=1S/C33H38O4S/c1-7-32(4,5)37-31-23-22-30(28-12-10-11-13-29(28)31)36-25-16-20-27(21-17-25)38(34,35)26-18-14-24(15-19-26)33(6,8-2)9-3/h10-23H,7-9H2,1-6H3
InChIKeyVVQPQSXTYAQTEN-UHFFFAOYSA-N
XLogP9.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.73
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
CID 71204952
1-methyl-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]propan-2-yl]phenyl]sulfonylbenzene
CID 70799182
5-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)-3-sulfophenyl]propan-2-yl]-2-[4-(4-propan-2-ylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 88960516
5-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxy)phenyl]propan-2-yl]phenoxy]-3-sulfophenyl]sulfonyl-2-(3-methylpentan-3-yl)benzenesulfonic acid
CID 88589131
1-[4-[3-ethyl-3-[4-[4-[4-[4-(3-methylpentan-3-yloxy)phenoxy]phenoxy]phenyl]sulfonylphenyl]pentan-2-yl]oxyphenyl]-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]benzene
CID 89201483
1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene
CID 70964781
4-[2-[4-[4-[4-[4-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxyphenoxy]phenyl]sulfonylphenoxy]-3-methoxyphenyl]propan-2-yl]-1,2-dimethoxybenzene
CID 164841717
5-[2-[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]-2-[4-(4-tert-butylphenyl)sulfonylphenoxy]aniline
CID 145044874
1-(3-methylpentan-3-yl)-4-[4-[2-[4-[4-(3-methylpentan-3-yl)phenoxy]phenyl]propan-2-yl]phenoxy]benzene
CID 143591790
1-[4-[4-[4-[2-[4-(3-methylpentan-3-yloxy)phenyl]propan-2-yl]phenyl]sulfanylphenyl]sulfonylphenyl]-4-[4-(3-methylpentan-3-yl)phenyl]sulfanylbenzene
CID 134502793
1-[4-[4-(2-methylbutan-2-yl)phenyl]sulfonylphenoxy]-4-[4-[2-[4-(4-methylphenyl)sulfonylphenyl]propan-2-yloxy]-3-phenylphenyl]-2-phenylbenzene
CID 143437921
1-[4-(4-tert-butylphenyl)sulfonylphenoxy]-2-(chloromethyl)-4-[2-[3-(chloromethyl)-4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]benzene
CID 143966310

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
The IUPAC name of 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene (CID 71153664) is 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene.
What is the SMILES notation for 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
The canonical SMILES for 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene is CCC(C)(C)Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(C)(CC)CC)cc3)cc2)c2ccccc12.
What is the InChIKey of 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
The InChIKey is VVQPQSXTYAQTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O4S/c1-7-32(4,5)37-31-23-22-30(28-12-10-11-13-29(28)31)36-25-16-20-27(21-17-25)38(34,35)26-18-14-24(15-19-26)33(6,8-2)9-3/h10-23H,7-9H2,1-6H3.
What are the key properties of 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene has a molecular weight of 530.73 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene is sourced from PubChem (CID 71153664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).