2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene

C28H22O4S2 — CID 173203027

IUPAC2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene
SMILESCOc1ccc(-c2cc3ccccc3s2)c(OC)c1-c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H22O4S2/c1-31-24-17-16-23(26-18-20-8-6-7-11-25(20)33-26)28(32-2)27(24)19-12-14-22(15-13-19)34(29,30)21-9-4-3-5-10-21/h3-18H,1-2H3
InChIKeyZVUMMCCIRDJPOO-UHFFFAOYSA-N
MW486.61 g/mol
LogP7.09
Rot. Bonds6

About 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene

2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene (PubChem CID 173203027) has the molecular formula C28H22O4S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene
PubChem CID173203027
Molecular FormulaC28H22O4S2
Molecular Weight486.61 g/mol
Exact Mass486.10
IUPAC Name2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene
SMILESCOc1ccc(-c2cc3ccccc3s2)c(OC)c1-c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C28H22O4S2/c1-31-24-17-16-23(26-18-20-8-6-7-11-25(20)33-26)28(32-2)27(24)19-12-14-22(15-13-19)34(29,30)21-9-4-3-5-10-21/h3-18H,1-2H3
InChIKeyZVUMMCCIRDJPOO-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene?
The IUPAC name of 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene (CID 173203027) is 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene.
What is the SMILES notation for 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene?
The canonical SMILES for 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene is COc1ccc(-c2cc3ccccc3s2)c(OC)c1-c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene?
The InChIKey is ZVUMMCCIRDJPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O4S2/c1-31-24-17-16-23(26-18-20-8-6-7-11-25(20)33-26)28(32-2)27(24)19-12-14-22(15-13-19)34(29,30)21-9-4-3-5-10-21/h3-18H,1-2H3.
What are the key properties of 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene?
2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene has a molecular weight of 486.61 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(benzenesulfonyl)phenyl]-2,4-dimethoxyphenyl]-1-benzothiophene is sourced from PubChem (CID 173203027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).