4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol

C14H14F4O5S — CID 118164912

IUPAC4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(OC3CCOCC3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C14H14F4O5S/c15-13(16)10-8(23-7-3-5-22-6-4-7)1-2-9-11(10)12(19)14(17,18)24(9,20)21/h1-2,7,12-13,19H,3-6H2
InChIKeyBMRPBYPGMNWPTL-UHFFFAOYSA-N
MW370.32 g/mol
LogP2.60
Rot. Bonds3

About 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol

4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 118164912) has the molecular formula C14H14F4O5S and a molecular weight of 370.32 g/mol. Its IUPAC name is 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID118164912
Molecular FormulaC14H14F4O5S
Molecular Weight370.32 g/mol
Exact Mass370.05
IUPAC Name4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(OC3CCOCC3)c(C(F)F)c2C(O)C1(F)F
InChIInChI=1S/C14H14F4O5S/c15-13(16)10-8(23-7-3-5-22-6-4-7)1-2-9-11(10)12(19)14(17,18)24(9,20)21/h1-2,7,12-13,19H,3-6H2
InChIKeyBMRPBYPGMNWPTL-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 118164912) is 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol is O=S1(=O)c2ccc(OC3CCOCC3)c(C(F)F)c2C(O)C1(F)F.
What is the InChIKey of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is BMRPBYPGMNWPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F4O5S/c15-13(16)10-8(23-7-3-5-22-6-4-7)1-2-9-11(10)12(19)14(17,18)24(9,20)21/h1-2,7,12-13,19H,3-6H2.
What are the key properties of 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol?
4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 370.32 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2,2-difluoro-5-(oxan-4-yloxy)-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118164912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).