3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene

C21H16O3S2 — CID 22768855

IUPAC3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene
SMILESCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)sc3ccccc23)cc1
InChIInChI=1S/C21H16O3S2/c1-24-16-11-13-17(14-12-16)26(22,23)21-18-9-5-6-10-19(18)25-20(21)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyGSEIYFAWZGJKIQ-UHFFFAOYSA-N
MW380.49 g/mol
LogP5.41
Rot. Bonds4

About 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene

3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene (PubChem CID 22768855) has the molecular formula C21H16O3S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene
PubChem CID22768855
Molecular FormulaC21H16O3S2
Molecular Weight380.49 g/mol
Exact Mass380.05
IUPAC Name3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene
SMILESCOc1ccc(S(=O)(=O)c2c(-c3ccccc3)sc3ccccc23)cc1
InChIInChI=1S/C21H16O3S2/c1-24-16-11-13-17(14-12-16)26(22,23)21-18-9-5-6-10-19(18)25-20(21)15-7-3-2-4-8-15/h2-14H,1H3
InChIKeyGSEIYFAWZGJKIQ-UHFFFAOYSA-N
XLogP5.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene?
The IUPAC name of 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene (CID 22768855) is 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene?
The canonical SMILES for 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene is COc1ccc(S(=O)(=O)c2c(-c3ccccc3)sc3ccccc23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene?
The InChIKey is GSEIYFAWZGJKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3S2/c1-24-16-11-13-17(14-12-16)26(22,23)21-18-9-5-6-10-19(18)25-20(21)15-7-3-2-4-8-15/h2-14H,1H3.
What are the key properties of 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene?
3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene has a molecular weight of 380.49 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfonyl-2-phenyl-1-benzothiophene is sourced from PubChem (CID 22768855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).