cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

C14H20ClF3O6S — CID 138980889

IUPACcis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CC(F)(F)F)[C@@H](CS(=O)(=O)Cl)C1
InChIInChI=1S/C14H20ClF3O6S/c1-3-23-11(19)13(12(20)24-4-2)5-9(7-14(16,17)18)10(6-13)8-25(15,21)22/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyJRJXOWKKKQJHCU-VHSXEESVSA-N
MW408.82 g/mol
LogP2.65
Rot. Bonds7

About cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate

cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (PubChem CID 138980889) has the molecular formula C14H20ClF3O6S and a molecular weight of 408.82 g/mol. Its IUPAC name is cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namecis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
PubChem CID138980889
Molecular FormulaC14H20ClF3O6S
Molecular Weight408.82 g/mol
Exact Mass408.06
IUPAC Namecis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H](CC(F)(F)F)[C@@H](CS(=O)(=O)Cl)C1
InChIInChI=1S/C14H20ClF3O6S/c1-3-23-11(19)13(12(20)24-4-2)5-9(7-14(16,17)18)10(6-13)8-25(15,21)22/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyJRJXOWKKKQJHCU-VHSXEESVSA-N
XLogP2.65
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The IUPAC name of cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate (CID 138980889) is cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H](CC(F)(F)F)[C@@H](CS(=O)(=O)Cl)C1.
What is the InChIKey of cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
The InChIKey is JRJXOWKKKQJHCU-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20ClF3O6S/c1-3-23-11(19)13(12(20)24-4-2)5-9(7-14(16,17)18)10(6-13)8-25(15,21)22/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate?
cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate has a molecular weight of 408.82 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-diethyl (3S,4S)-3-(chlorosulfonylmethyl)-4-(2,2,2-trifluoroethyl)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 138980889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).