1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene

C39H34O6S2 — CID 70964781

IUPAC1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene
SMILESCCC(Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc12)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H34O6S2/c1-4-37(29-13-21-33(22-14-29)46(40,41)31-17-9-27(2)10-18-31)45-39-26-25-38(35-7-5-6-8-36(35)39)44-30-15-23-34(24-16-30)47(42,43)32-19-11-28(3)12-20-32/h5-26,37H,4H2,1-3H3
InChIKeyYVKRKHCGOSWXPE-UHFFFAOYSA-N
MW662.83 g/mol
LogP9.44
Rot. Bonds10

About 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene

1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene (PubChem CID 70964781) has the molecular formula C39H34O6S2 and a molecular weight of 662.83 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene
PubChem CID70964781
Molecular FormulaC39H34O6S2
Molecular Weight662.83 g/mol
Exact Mass662.18
IUPAC Name1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene
SMILESCCC(Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc12)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C39H34O6S2/c1-4-37(29-13-21-33(22-14-29)46(40,41)31-17-9-27(2)10-18-31)45-39-26-25-38(35-7-5-6-8-36(35)39)44-30-15-23-34(24-16-30)47(42,43)32-19-11-28(3)12-20-32/h5-26,37H,4H2,1-3H3
InChIKeyYVKRKHCGOSWXPE-UHFFFAOYSA-N
XLogP9.44
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.83
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene?
The IUPAC name of 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene (CID 70964781) is 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene.
What is the SMILES notation for 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene?
The canonical SMILES for 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene is CCC(Oc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)c2ccccc12)c1ccc(S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene?
The InChIKey is YVKRKHCGOSWXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O6S2/c1-4-37(29-13-21-33(22-14-29)46(40,41)31-17-9-27(2)10-18-31)45-39-26-25-38(35-7-5-6-8-36(35)39)44-30-15-23-34(24-16-30)47(42,43)32-19-11-28(3)12-20-32/h5-26,37H,4H2,1-3H3.
What are the key properties of 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene?
1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene has a molecular weight of 662.83 g/mol, XLogP of 9.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)sulfonylphenoxy]-4-[1-[4-(4-methylphenyl)sulfonylphenyl]propoxy]naphthalene is sourced from PubChem (CID 70964781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).