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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Related Compounds

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CID 129671999
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CID 18188731
CID 18188731
CID 18503962
CID 18503962
CID 57849894
CID 57849894
CID 59060171
CID 59060171
CID 69999690
CID 69999690
CID 69999693
CID 69999693
CID 70000752
CID 70000752
CID 70000754
CID 70000754

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).