(3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol

C15H8F6O4S — CID 118183637

IUPAC(3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3ccc(F)c(F)c3)c(C(F)F)c2[C@@H](O)C1(F)F
InChIInChI=1S/C15H8F6O4S/c16-7-2-1-6(5-8(7)17)25-9-3-4-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H/t13-/m1/s1
InChIKeyPOXQPQFXCJRBLG-CYBMUJFWSA-N
MW398.28 g/mol
LogP4.11
Rot. Bonds3

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

(3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 118183637) has the molecular formula C15H8F6O4S and a molecular weight of 398.28 g/mol. Its IUPAC name is (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID118183637
Molecular FormulaC15H8F6O4S
Molecular Weight398.28 g/mol
Exact Mass398.00
IUPAC Name(3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(Oc3ccc(F)c(F)c3)c(C(F)F)c2[C@@H](O)C1(F)F
InChIInChI=1S/C15H8F6O4S/c16-7-2-1-6(5-8(7)17)25-9-3-4-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H/t13-/m1/s1
InChIKeyPOXQPQFXCJRBLG-CYBMUJFWSA-N
XLogP4.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 118183637) is (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol is O=S1(=O)c2ccc(Oc3ccc(F)c(F)c3)c(C(F)F)c2[C@@H](O)C1(F)F.
What is the InChIKey of (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is POXQPQFXCJRBLG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H8F6O4S/c16-7-2-1-6(5-8(7)17)25-9-3-4-10-12(11(9)14(18)19)13(22)15(20,21)26(10,23)24/h1-5,13-14,22H/t13-/m1/s1.
What are the key properties of (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
(3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 398.28 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(difluoromethyl)-5-(3,4-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118183637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).