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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Related Compounds

1-[4-(4-methylphenyl)sulfonylphenoxy]-5-phenylmethoxynaphthalene
CID 58133164
1-methoxy-4-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;2-methoxy-6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158339825
2,4-dimethoxy-1-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 90324050
1-(2-methylbutan-2-yloxy)-4-[4-[4-(3-methylpentan-3-yl)phenyl]sulfonylphenoxy]naphthalene
CID 71153664
1,5-bis(4-methylphenoxy)naphthalene;methane
CID 159940982
1-(4-methoxyphenyl)propyl 4-methylbenzenesulfonate
CID 159505591
[4-[4-[4-(4-methylbenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 59847042
1-methyl-4-(4-propan-2-ylphenyl)sulfonylbenzene
CID 12648459
1-(4-methylphenyl)-4-phenoxynaphthalene
CID 174669549
1,5-bis[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;2,6-bis[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;2,7-bis[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;[4-[5-[4-(4-methylbenzoyl)phenoxy]naphthalen-1-yl]oxyphenyl]-(4-methylphenyl)methanone;[4-[6-[4-(4-methylbenzoyl)phenoxy]naphthalen-2-yl]oxyphenyl]-(4-methylphenyl)methanone;[4-[7-[4-(4-methylbenzoyl)phenoxy]naphthalen-2-yl]oxyphenyl]-(4-methylphenyl)methanone;[4-[4-[4-[4-(4-methylbenzoyl)phenoxy]phenyl]phenoxy]phenyl]-(4-methylphenyl)methanone;1-methyl-4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylbenzene
CID 161302751
1-methyl-4-[4-[(4-methylphenyl)methyl]phenoxy]naphthalene
CID 142960457
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105

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).