ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate

C18H22F2O4S — CID 67084590

IUPACethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(S(C)(=O)=O)cc2)C(C2CCCC2)C1(F)F
InChIInChI=1S/C18H22F2O4S/c1-3-24-16(21)17(13-8-10-14(11-9-13)25(2,22)23)15(18(17,19)20)12-6-4-5-7-12/h8-12,15H,3-7H2,1-2H3
InChIKeyCWJWFKQKQWGXHD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.35
Rot. Bonds5

About ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate

ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate (PubChem CID 67084590) has the molecular formula C18H22F2O4S and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate
PubChem CID67084590
Molecular FormulaC18H22F2O4S
Molecular Weight372.43 g/mol
Exact Mass372.12
IUPAC Nameethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(S(C)(=O)=O)cc2)C(C2CCCC2)C1(F)F
InChIInChI=1S/C18H22F2O4S/c1-3-24-16(21)17(13-8-10-14(11-9-13)25(2,22)23)15(18(17,19)20)12-6-4-5-7-12/h8-12,15H,3-7H2,1-2H3
InChIKeyCWJWFKQKQWGXHD-UHFFFAOYSA-N
XLogP3.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate (CID 67084590) is ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(S(C)(=O)=O)cc2)C(C2CCCC2)C1(F)F.
What is the InChIKey of ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate?
The InChIKey is CWJWFKQKQWGXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O4S/c1-3-24-16(21)17(13-8-10-14(11-9-13)25(2,22)23)15(18(17,19)20)12-6-4-5-7-12/h8-12,15H,3-7H2,1-2H3.
What are the key properties of ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate?
ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-2,2-difluoro-1-(4-methylsulfonylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 67084590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).