2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide

C16H13FO3S — CID 117186407

IUPAC2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide
SMILESCc1cccc2c1S(=O)(=O)C(COc1cccc(F)c1)=C2
InChIInChI=1S/C16H13FO3S/c1-11-4-2-5-12-8-15(21(18,19)16(11)12)10-20-14-7-3-6-13(17)9-14/h2-9H,10H2,1H3
InChIKeyDNMHCGSLDUPZHE-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.34
Rot. Bonds3

About 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide

2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 117186407) has the molecular formula C16H13FO3S and a molecular weight of 304.34 g/mol. Its IUPAC name is 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide
PubChem CID117186407
Molecular FormulaC16H13FO3S
Molecular Weight304.34 g/mol
Exact Mass304.06
IUPAC Name2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide
SMILESCc1cccc2c1S(=O)(=O)C(COc1cccc(F)c1)=C2
InChIInChI=1S/C16H13FO3S/c1-11-4-2-5-12-8-15(21(18,19)16(11)12)10-20-14-7-3-6-13(17)9-14/h2-9H,10H2,1H3
InChIKeyDNMHCGSLDUPZHE-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-2-[(3-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183047
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
2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061
1,1-dioxo-2-(pyridin-3-yloxymethyl)-1-benzothiophen-7-ol
CID 117183065
3-[(3-fluorophenoxy)methyl]-6-methyl-1-benzothiophene 1,1-dioxide
CID 117185570
4-[(3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114486229
5-[(3-fluorophenoxy)methyl]-3-methylfuran-2-carboxylic acid
CID 43620729
5-[(3-fluorophenoxy)methyl]-3-methyl-1,2-oxazole
CID 60681199
2-[(3-fluorophenoxy)methyl]-5-methylbenzoic acid
CID 117221147
1-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 59667496
2-(3-fluorophenoxy)-1-(2,4,6-trimethylphenyl)ethanone
CID 43413394

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide (CID 117186407) is 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide is Cc1cccc2c1S(=O)(=O)C(COc1cccc(F)c1)=C2.
What is the InChIKey of 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is DNMHCGSLDUPZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FO3S/c1-11-4-2-5-12-8-15(21(18,19)16(11)12)10-20-14-7-3-6-13(17)9-14/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide?
2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 304.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 117186407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).