1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene

C16H18O4S — CID 20702839

IUPAC1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
SMILESCOc1cccc(CS(=O)(=O)Cc2cccc(OC)c2)c1
InChIInChI=1S/C16H18O4S/c1-19-15-7-3-5-13(9-15)11-21(17,18)12-14-6-4-8-16(10-14)20-2/h3-10H,11-12H2,1-2H3
InChIKeyHMJRGACDULGXJI-UHFFFAOYSA-N
MW306.38 g/mol
LogP2.82
Rot. Bonds6

About 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene

1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene (PubChem CID 20702839) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene.

Molecular Properties

Compound Name1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
PubChem CID20702839
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Name1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
SMILESCOc1cccc(CS(=O)(=O)Cc2cccc(OC)c2)c1
InChIInChI=1S/C16H18O4S/c1-19-15-7-3-5-13(9-15)11-21(17,18)12-14-6-4-8-16(10-14)20-2/h3-10H,11-12H2,1-2H3
InChIKeyHMJRGACDULGXJI-UHFFFAOYSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxyphenyl)methylsulfonylmethyl]-4-methyl-1,2,5-oxadiazole
CID 167943740
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1-(4-chlorophenyl)-2-[(3-methoxyphenyl)methylsulfonyl]ethanol
CID 47562541
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
2-[(3-methoxyphenyl)methylsulfonyl]-N-(2-methylphenyl)acetamide
CID 86989533
5-[(3-methoxyphenyl)methylsulfonylmethyl]-3-thiophen-2-yl-1H-1,2,4-triazole
CID 131961462
1-(3-methoxyphenyl)-N-methyl-N-prop-2-ynylmethanesulfonamide
CID 99837751
1-ethyl-3-methoxybenzene;hydrofluoride
CID 174493623
(3-methoxyphenyl)methanethiol
CID 10749403
(3-methoxyphenyl)(113C)methanol
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2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene?
The IUPAC name of 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene (CID 20702839) is 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene.
What is the SMILES notation for 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene?
The canonical SMILES for 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene is COc1cccc(CS(=O)(=O)Cc2cccc(OC)c2)c1.
What is the InChIKey of 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene?
The InChIKey is HMJRGACDULGXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-19-15-7-3-5-13(9-15)11-21(17,18)12-14-6-4-8-16(10-14)20-2/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene?
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene has a molecular weight of 306.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene is sourced from PubChem (CID 20702839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).