5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol

C15H10ClF3O4S — CID 118165056

IUPAC5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESCc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O
InChIInChI=1S/C15H10ClF3O4S/c1-7-11(23-10-5-8(16)4-9(17)6-10)2-3-12-13(7)14(20)15(18,19)24(12,21)22/h2-6,14,20H,1H3
InChIKeyUCGGKWXRURDYEP-UHFFFAOYSA-N
MW378.76 g/mol
LogP3.99
Rot. Bonds2

About 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol

5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 118165056) has the molecular formula C15H10ClF3O4S and a molecular weight of 378.76 g/mol. Its IUPAC name is 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID118165056
Molecular FormulaC15H10ClF3O4S
Molecular Weight378.76 g/mol
Exact Mass377.99
IUPAC Name5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESCc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O
InChIInChI=1S/C15H10ClF3O4S/c1-7-11(23-10-5-8(16)4-9(17)6-10)2-3-12-13(7)14(20)15(18,19)24(12,21)22/h2-6,14,20H,1H3
InChIKeyUCGGKWXRURDYEP-UHFFFAOYSA-N
XLogP3.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.76
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 118165056) is 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol is Cc1c(Oc2cc(F)cc(Cl)c2)ccc2c1C(O)C(F)(F)S2(=O)=O.
What is the InChIKey of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is UCGGKWXRURDYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O4S/c1-7-11(23-10-5-8(16)4-9(17)6-10)2-3-12-13(7)14(20)15(18,19)24(12,21)22/h2-6,14,20H,1H3.
What are the key properties of 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol?
5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 378.76 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-fluorophenoxy)-2,2-difluoro-4-methyl-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118165056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).