2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide

C13H19FO2S — CID 122544443

IUPAC2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1C=CC2=C(C1C)C(C)(C)C(C)(F)S2(=O)=O
InChIInChI=1S/C13H19FO2S/c1-8-6-7-10-11(9(8)2)12(3,4)13(5,14)17(10,15)16/h6-9H,1-5H3
InChIKeyVJTNRGXGSFNAOT-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.22
Rot. Bonds

About 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide

2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide (PubChem CID 122544443) has the molecular formula C13H19FO2S and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide
PubChem CID122544443
Molecular FormulaC13H19FO2S
Molecular Weight258.36 g/mol
Exact Mass258.11
IUPAC Name2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide
SMILESCC1C=CC2=C(C1C)C(C)(C)C(C)(F)S2(=O)=O
InChIInChI=1S/C13H19FO2S/c1-8-6-7-10-11(9(8)2)12(3,4)13(5,14)17(10,15)16/h6-9H,1-5H3
InChIKeyVJTNRGXGSFNAOT-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide?
The IUPAC name of 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide (CID 122544443) is 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide is CC1C=CC2=C(C1C)C(C)(C)C(C)(F)S2(=O)=O.
What is the InChIKey of 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide?
The InChIKey is VJTNRGXGSFNAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2S/c1-8-6-7-10-11(9(8)2)12(3,4)13(5,14)17(10,15)16/h6-9H,1-5H3.
What are the key properties of 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide?
2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide has a molecular weight of 258.36 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2,3,3,4,5-pentamethyl-4,5-dihydro-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 122544443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).