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

C13H12F4O4S — CID 118183855

IUPAC(3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(OCC3CC3)c(C(F)F)c2[C@@H](O)C1(F)F
InChIInChI=1S/C13H12F4O4S/c14-12(15)9-7(21-5-6-1-2-6)3-4-8-10(9)11(18)13(16,17)22(8,19)20/h3-4,6,11-12,18H,1-2,5H2/t11-/m1/s1
InChIKeyXGKJPCTWRQWRGA-LLVKDONJSA-N
MW340.29 g/mol
LogP2.83
Rot. Bonds4

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

(3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (PubChem CID 118183855) has the molecular formula C13H12F4O4S and a molecular weight of 340.29 g/mol. Its IUPAC name is (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
PubChem CID118183855
Molecular FormulaC13H12F4O4S
Molecular Weight340.29 g/mol
Exact Mass340.04
IUPAC Name(3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccc(OCC3CC3)c(C(F)F)c2[C@@H](O)C1(F)F
InChIInChI=1S/C13H12F4O4S/c14-12(15)9-7(21-5-6-1-2-6)3-4-8-10(9)11(18)13(16,17)22(8,19)20/h3-4,6,11-12,18H,1-2,5H2/t11-/m1/s1
InChIKeyXGKJPCTWRQWRGA-LLVKDONJSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The IUPAC name of (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol (CID 118183855) is (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol.
What is the SMILES notation for (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The canonical SMILES for (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol is O=S1(=O)c2ccc(OCC3CC3)c(C(F)F)c2[C@@H](O)C1(F)F.
What is the InChIKey of (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
The InChIKey is XGKJPCTWRQWRGA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H12F4O4S/c14-12(15)9-7(21-5-6-1-2-6)3-4-8-10(9)11(18)13(16,17)22(8,19)20/h3-4,6,11-12,18H,1-2,5H2/t11-/m1/s1.
What are the key properties of (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol?
(3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol has a molecular weight of 340.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(cyclopropylmethoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol is sourced from PubChem (CID 118183855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).