2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol

C16H14O4S — CID 117179595

IUPAC2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
SMILESCc1ccc(OCC2=Cc3ccc(O)cc3S2(=O)=O)cc1
InChIInChI=1S/C16H14O4S/c1-11-2-6-14(7-3-11)20-10-15-8-12-4-5-13(17)9-16(12)21(15,18)19/h2-9,17H,10H2,1H3
InChIKeyJBUNYNYWBXLOIZ-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.91
Rot. Bonds3

About 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol

2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol (PubChem CID 117179595) has the molecular formula C16H14O4S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
PubChem CID117179595
Molecular FormulaC16H14O4S
Molecular Weight302.35 g/mol
Exact Mass302.06
IUPAC Name2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
SMILESCc1ccc(OCC2=Cc3ccc(O)cc3S2(=O)=O)cc1
InChIInChI=1S/C16H14O4S/c1-11-2-6-14(7-3-11)20-10-15-8-12-4-5-13(17)9-16(12)21(15,18)19/h2-9,17H,10H2,1H3
InChIKeyJBUNYNYWBXLOIZ-UHFFFAOYSA-N
XLogP2.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(methoxymethyl)-1,1-dioxo-1-benzothiophen-6-ol
CID 117179617
5-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117176178
2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183055
6-fluoro-2-[(2-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117179574
6-fluoro-2-(methoxymethyl)-1-benzothiophene 1,1-dioxide
CID 117179625
2-(6-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117196017
2-[(4-fluorophenoxy)methyl]-1,1-dioxo-1-benzothiophen-4-ol
CID 117172610
3-methoxy-4-[(4-methylphenoxy)methyl]phenol
CID 117219725
2-(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)-N-methylethanamine
CID 117195882
3-[(4-methoxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol
CID 117177894
1-methyl-4-[[4-[(4-methylphenoxy)methyl]phenoxy]methyl]benzene
CID 59641480

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The IUPAC name of 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol (CID 117179595) is 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol is Cc1ccc(OCC2=Cc3ccc(O)cc3S2(=O)=O)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
The InChIKey is JBUNYNYWBXLOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4S/c1-11-2-6-14(7-3-11)20-10-15-8-12-4-5-13(17)9-16(12)21(15,18)19/h2-9,17H,10H2,1H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol?
2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol has a molecular weight of 302.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]-1,1-dioxo-1-benzothiophen-6-ol is sourced from PubChem (CID 117179595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).