5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole

C16H16O5S — CID 139495064

IUPAC5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole
SMILESCc1ccccc1COc1ccc2c(c1S(C)(=O)=O)OCO2
InChIInChI=1S/C16H16O5S/c1-11-5-3-4-6-12(11)9-19-14-8-7-13-15(21-10-20-13)16(14)22(2,17)18/h3-8H,9-10H2,1-2H3
InChIKeyNYWKHOUOZIZPQS-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.71
Rot. Bonds4

About 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole

5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole (PubChem CID 139495064) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole
PubChem CID139495064
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole
SMILESCc1ccccc1COc1ccc2c(c1S(C)(=O)=O)OCO2
InChIInChI=1S/C16H16O5S/c1-11-5-3-4-6-12(11)9-19-14-8-7-13-15(21-10-20-13)16(14)22(2,17)18/h3-8H,9-10H2,1-2H3
InChIKeyNYWKHOUOZIZPQS-UHFFFAOYSA-N
XLogP2.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
3-amino-1-(4-methylsulfonyl-1,3-benzodioxol-5-yl)propan-1-one
CID 117430859
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
1-fluoro-2-[(2-methylphenyl)methoxy]benzene
CID 60627765
4,5-dimethyl-1,3-benzodioxole
CID 12958464
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922
5-bromo-2-[(2-methylphenyl)methoxy]benzaldehyde
CID 2063319
3-ethyl-2-methyl-7-[(2-methylphenyl)methoxy]-1H-indole
CID 142101066
5-fluoro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 113281422
4-phenylmethoxy-1,3-benzodioxole
CID 14180566
1-[2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 117497687
5-methyl-2-[(2-methylphenyl)methoxy]benzoic acid
CID 25109956

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole?
The IUPAC name of 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole (CID 139495064) is 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole.
What is the SMILES notation for 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole?
The canonical SMILES for 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole is Cc1ccccc1COc1ccc2c(c1S(C)(=O)=O)OCO2.
What is the InChIKey of 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole?
The InChIKey is NYWKHOUOZIZPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-11-5-3-4-6-12(11)9-19-14-8-7-13-15(21-10-20-13)16(14)22(2,17)18/h3-8H,9-10H2,1-2H3.
What are the key properties of 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole?
5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole has a molecular weight of 320.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methoxy]-4-methylsulfonyl-1,3-benzodioxole is sourced from PubChem (CID 139495064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).