2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene

C34H40O4S — CID 71204952

IUPAC2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
SMILESCCCC(C)(C)Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(CC)CC)cc4)cc3)ccc2c1
InChIInChI=1S/C34H40O4S/c1-7-22-33(4,5)38-30-15-11-25-23-29(14-10-26(25)24-30)37-28-16-20-32(21-17-28)39(35,36)31-18-12-27(13-19-31)34(6,8-2)9-3/h10-21,23-24H,7-9,22H2,1-6H3
InChIKeyXGCVQGMIQYYCNX-UHFFFAOYSA-N
MW544.76 g/mol
LogP9.50
Rot. Bonds11

About 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene

2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene (PubChem CID 71204952) has the molecular formula C34H40O4S and a molecular weight of 544.76 g/mol. Its IUPAC name is 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene.

Molecular Properties

Compound Name2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
PubChem CID71204952
Molecular FormulaC34H40O4S
Molecular Weight544.76 g/mol
Exact Mass544.26
IUPAC Name2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
SMILESCCCC(C)(C)Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(CC)CC)cc4)cc3)ccc2c1
InChIInChI=1S/C34H40O4S/c1-7-22-33(4,5)38-30-15-11-25-23-29(14-10-26(25)24-30)37-28-16-20-32(21-17-28)39(35,36)31-18-12-27(13-19-31)34(6,8-2)9-3/h10-21,23-24H,7-9,22H2,1-6H3
InChIKeyXGCVQGMIQYYCNX-UHFFFAOYSA-N
XLogP9.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
The IUPAC name of 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene (CID 71204952) is 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene.
What is the SMILES notation for 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
The canonical SMILES for 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene is CCCC(C)(C)Oc1ccc2cc(Oc3ccc(S(=O)(=O)c4ccc(C(C)(CC)CC)cc4)cc3)ccc2c1.
What is the InChIKey of 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
The InChIKey is XGCVQGMIQYYCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O4S/c1-7-22-33(4,5)38-30-15-11-25-23-29(14-10-26(25)24-30)37-28-16-20-32(21-17-28)39(35,36)31-18-12-27(13-19-31)34(6,8-2)9-3/h10-21,23-24H,7-9,22H2,1-6H3.
What are the key properties of 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene?
2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene has a molecular weight of 544.76 g/mol, XLogP of 9.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpentan-2-yloxy)-6-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene is sourced from PubChem (CID 71204952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).