3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide

C16H14O4S — CID 117170661

IUPAC3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCOc1cccc(OCC2=CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H14O4S/c1-19-13-5-4-6-14(9-13)20-10-12-11-21(17,18)16-8-3-2-7-15(12)16/h2-9,11H,10H2,1H3
InChIKeyJUPCRCFDZKCABQ-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.90
Rot. Bonds4

About 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide

3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide (PubChem CID 117170661) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
PubChem CID117170661
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide
SMILESCOc1cccc(OCC2=CS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C16H14O4S/c1-19-13-5-4-6-14(9-13)20-10-12-11-21(17,18)16-8-3-2-7-15(12)16/h2-9,11H,10H2,1H3
InChIKeyJUPCRCFDZKCABQ-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3-(phenoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117185564
3-[(3-fluorophenoxy)methyl]-6-methyl-1-benzothiophene 1,1-dioxide
CID 117185570
4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,3-thiazol-2-amine
CID 117191181
1,1-dioxo-3-(propan-2-yloxymethyl)thiochromen-4-one
CID 12741892
3-[(3-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117170658
1-(chloromethoxy)-3-methoxybenzene
CID 59086252
3-[[7-(aminomethyl)-1,1-dioxo-1-benzothiophen-3-yl]methoxy]phenol
CID 117181212
2-(6-methoxy-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117122044
2-(5-methoxy-1,1-dioxo-1-benzothiophen-3-yl)-N-methylethanamine
CID 117195650
(3-methoxyphenoxy)methanol
CID 10442564
azane;1,3-dimethoxybenzene
CID 70210283
tris(1,3-dimethoxybenzene);phosphane
CID 160853878

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide (CID 117170661) is 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide is COc1cccc(OCC2=CS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
The InChIKey is JUPCRCFDZKCABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-19-13-5-4-6-14(9-13)20-10-12-11-21(17,18)16-8-3-2-7-15(12)16/h2-9,11H,10H2,1H3.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide?
3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide has a molecular weight of 302.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117170661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).