4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide

C14H14F4O4S — CID 138667739

IUPAC4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)c2ccc(OC3CCOCC3)c(C(F)F)c2CC1(F)F
InChIInChI=1S/C14H14F4O4S/c15-13(16)12-9-7-14(17,18)23(19,20)11(9)2-1-10(12)22-8-3-5-21-6-4-8/h1-2,8,13H,3-7H2
InChIKeyYSQHOXGPETWBPK-UHFFFAOYSA-N
MW354.32 g/mol
LogP3.10
Rot. Bonds3

About 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide

4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide (PubChem CID 138667739) has the molecular formula C14H14F4O4S and a molecular weight of 354.32 g/mol. Its IUPAC name is 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide
PubChem CID138667739
Molecular FormulaC14H14F4O4S
Molecular Weight354.32 g/mol
Exact Mass354.05
IUPAC Name4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide
SMILESO=S1(=O)c2ccc(OC3CCOCC3)c(C(F)F)c2CC1(F)F
InChIInChI=1S/C14H14F4O4S/c15-13(16)12-9-7-14(17,18)23(19,20)11(9)2-1-10(12)22-8-3-5-21-6-4-8/h1-2,8,13H,3-7H2
InChIKeyYSQHOXGPETWBPK-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide?
The IUPAC name of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide (CID 138667739) is 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide.
What is the SMILES notation for 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide is O=S1(=O)c2ccc(OC3CCOCC3)c(C(F)F)c2CC1(F)F.
What is the InChIKey of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide?
The InChIKey is YSQHOXGPETWBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O4S/c15-13(16)12-9-7-14(17,18)23(19,20)11(9)2-1-10(12)22-8-3-5-21-6-4-8/h1-2,8,13H,3-7H2.
What are the key properties of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide?
4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide has a molecular weight of 354.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-3H-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 138667739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).