3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide

C22H20O5S2 — CID 22092149

IUPAC3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(COc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)cc1
InChIInChI=1S/C22H20O5S2/c1-16-10-12-17(13-11-16)14-27-19-8-5-9-20-22(19)21(15-28(20,23)24)29(25,26)18-6-3-2-4-7-18/h2-13,21H,14-15H2,1H3
InChIKeyAHWMMOKFAAQVBP-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.88
Rot. Bonds5

About 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide

3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 22092149) has the molecular formula C22H20O5S2 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID22092149
Molecular FormulaC22H20O5S2
Molecular Weight428.53 g/mol
Exact Mass428.08
IUPAC Name3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide
SMILESCc1ccc(COc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)cc1
InChIInChI=1S/C22H20O5S2/c1-16-10-12-17(13-11-16)14-27-19-8-5-9-20-22(19)21(15-28(20,23)24)29(25,26)18-6-3-2-4-7-18/h2-13,21H,14-15H2,1H3
InChIKeyAHWMMOKFAAQVBP-UHFFFAOYSA-N
XLogP3.88
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide (CID 22092149) is 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide is Cc1ccc(COc2cccc3c2C(S(=O)(=O)c2ccccc2)CS3(=O)=O)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is AHWMMOKFAAQVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5S2/c1-16-10-12-17(13-11-16)14-27-19-8-5-9-20-22(19)21(15-28(20,23)24)29(25,26)18-6-3-2-4-7-18/h2-13,21H,14-15H2,1H3.
What are the key properties of 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide?
3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 428.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-[(4-methylphenyl)methoxy]-2,3-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 22092149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).