1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene

C30H22O4S — CID 20520975

IUPAC1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene
SMILESC#Cc1cc(C)cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(C#C)c4C)cc3)cc2)c1
InChIInChI=1S/C30H22O4S/c1-5-23-18-21(3)19-27(20-23)33-25-10-14-28(15-11-25)35(31,32)29-16-12-26(13-17-29)34-30-9-7-8-24(6-2)22(30)4/h1-2,7-20H,3-4H3
InChIKeyDCIZGHDFPQWEJO-UHFFFAOYSA-N
MW478.57 g/mol
LogP6.68
Rot. Bonds6

About 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene

1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene (PubChem CID 20520975) has the molecular formula C30H22O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene.

Molecular Properties

Compound Name1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene
PubChem CID20520975
Molecular FormulaC30H22O4S
Molecular Weight478.57 g/mol
Exact Mass478.12
IUPAC Name1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene
SMILESC#Cc1cc(C)cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(C#C)c4C)cc3)cc2)c1
InChIInChI=1S/C30H22O4S/c1-5-23-18-21(3)19-27(20-23)33-25-10-14-28(15-11-25)35(31,32)29-16-12-26(13-17-29)34-30-9-7-8-24(6-2)22(30)4/h1-2,7-20H,3-4H3
InChIKeyDCIZGHDFPQWEJO-UHFFFAOYSA-N
XLogP6.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[4-[4-[4-[4-(3,5-dimethylphenoxy)phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]phenyl]sulfonylphenoxy]-3,5-dimethylbenzene
CID 118474119
1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521209
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
1-[4-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-[4-(3-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]-3-methylbenzene
CID 135215267
3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 68696975
1-(benzenesulfonyl)-4-[4-[4-[4-(benzenesulfonyl)phenoxy]phenyl]sulfonylphenoxy]benzene
CID 175665287
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
4-[3-[4-[2-[3-(3-hydroxy-3-methylbut-1-ynyl)phenoxy]phenyl]sulfonylphenoxy]phenyl]-2-methylbut-3-yn-2-ol
CID 20521102
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
4-[4-(4-methylphenyl)sulfonylphenoxy]aniline
CID 6611791
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
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

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene?
The IUPAC name of 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene (CID 20520975) is 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene.
What is the SMILES notation for 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene?
The canonical SMILES for 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene is C#Cc1cc(C)cc(Oc2ccc(S(=O)(=O)c3ccc(Oc4cccc(C#C)c4C)cc3)cc2)c1.
What is the InChIKey of 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene?
The InChIKey is DCIZGHDFPQWEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4S/c1-5-23-18-21(3)19-27(20-23)33-25-10-14-28(15-11-25)35(31,32)29-16-12-26(13-17-29)34-30-9-7-8-24(6-2)22(30)4/h1-2,7-20H,3-4H3.
What are the key properties of 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene?
1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene has a molecular weight of 478.57 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-[4-[4-(3-ethynyl-5-methylphenoxy)phenyl]sulfonylphenoxy]-2-methylbenzene is sourced from PubChem (CID 20520975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).