ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate

C6H8ClF3O4S — CID 124710098

IUPACethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C6H8ClF3O4S/c1-2-14-5(11)3-4(6(8,9)10)15(7,12)13/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeySBPCUYHLMPLYAI-BYPYZUCNSA-N
MW268.64 g/mol
LogP1.44
Rot. Bonds4

About ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate

ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate (PubChem CID 124710098) has the molecular formula C6H8ClF3O4S and a molecular weight of 268.64 g/mol. Its IUPAC name is ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
PubChem CID124710098
Molecular FormulaC6H8ClF3O4S
Molecular Weight268.64 g/mol
Exact Mass267.98
IUPAC Nameethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
SMILESCCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C6H8ClF3O4S/c1-2-14-5(11)3-4(6(8,9)10)15(7,12)13/h4H,2-3H2,1H3/t4-/m0/s1
InChIKeySBPCUYHLMPLYAI-BYPYZUCNSA-N
XLogP1.44
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.64
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-chlorosulfonylbutanoate
CID 124537429
ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
3-[(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 122072886
ethyl (3S)-3-bromo-4,4,4-trifluorobutanoate
CID 96565618
ethyl 4,4,4-trifluoro-3-hydrazinylbutanoate
CID 154016508
ethyl (3R)-4,4,4-trifluoro-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbutanoate
CID 124889537
ethyl 7-chloro-4,4,5,5,6,6,7,7-octafluoro-3-methylheptanoate
CID 15751750
ethyl (3S)-4,4-difluoro-3-hydroxypentanoate
CID 122595250
ethyl (3R)-5-methyl-3-(trifluoromethylsulfonyl)hexanoate
CID 87454036
1-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106149
ethyl 3-(trifluoromethyl)heptanoate
CID 19890429
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate?
The IUPAC name of ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate (CID 124710098) is ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate.
What is the SMILES notation for ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate?
The canonical SMILES for ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate is CCOC(=O)C[C@@H](C(F)(F)F)S(=O)(=O)Cl.
What is the InChIKey of ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate?
The InChIKey is SBPCUYHLMPLYAI-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H8ClF3O4S/c1-2-14-5(11)3-4(6(8,9)10)15(7,12)13/h4H,2-3H2,1H3/t4-/m0/s1.
What are the key properties of ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate?
ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate has a molecular weight of 268.64 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate is sourced from PubChem (CID 124710098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).