2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid

C9H12F2O6S — CID 114000284

IUPAC2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid
SMILESCOC(=O)CC1(CS(=O)(=O)C(F)(F)C(=O)O)CC1
InChIInChI=1S/C9H12F2O6S/c1-17-6(12)4-8(2-3-8)5-18(15,16)9(10,11)7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyPZXPJTWSQWJOIN-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.42
Rot. Bonds6

About 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid

2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid (PubChem CID 114000284) has the molecular formula C9H12F2O6S and a molecular weight of 286.25 g/mol. Its IUPAC name is 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid
PubChem CID114000284
Molecular FormulaC9H12F2O6S
Molecular Weight286.25 g/mol
Exact Mass286.03
IUPAC Name2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid
SMILESCOC(=O)CC1(CS(=O)(=O)C(F)(F)C(=O)O)CC1
InChIInChI=1S/C9H12F2O6S/c1-17-6(12)4-8(2-3-8)5-18(15,16)9(10,11)7(13)14/h2-5H2,1H3,(H,13,14)
InChIKeyPZXPJTWSQWJOIN-UHFFFAOYSA-N
XLogP0.42
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid?
The IUPAC name of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid (CID 114000284) is 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid.
What is the SMILES notation for 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid?
The canonical SMILES for 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid is COC(=O)CC1(CS(=O)(=O)C(F)(F)C(=O)O)CC1.
What is the InChIKey of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid?
The InChIKey is PZXPJTWSQWJOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2O6S/c1-17-6(12)4-8(2-3-8)5-18(15,16)9(10,11)7(13)14/h2-5H2,1H3,(H,13,14).
What are the key properties of 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid?
2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid has a molecular weight of 286.25 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]acetic acid is sourced from PubChem (CID 114000284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).