ethyl (3R)-3-chlorosulfonylbutanoate

C6H11ClO4S — CID 124537429

IUPACethyl (3R)-3-chlorosulfonylbutanoate
SMILESCCOC(=O)C[C@@H](C)S(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-3-11-6(8)4-5(2)12(7,9)10/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyBBKCFINXSSTREH-RXMQYKEDSA-N
MW214.67 g/mol
LogP0.90
Rot. Bonds4

About ethyl (3R)-3-chlorosulfonylbutanoate

ethyl (3R)-3-chlorosulfonylbutanoate (PubChem CID 124537429) has the molecular formula C6H11ClO4S and a molecular weight of 214.67 g/mol. Its IUPAC name is ethyl (3R)-3-chlorosulfonylbutanoate.

Molecular Properties

Compound Nameethyl (3R)-3-chlorosulfonylbutanoate
PubChem CID124537429
Molecular FormulaC6H11ClO4S
Molecular Weight214.67 g/mol
Exact Mass214.01
IUPAC Nameethyl (3R)-3-chlorosulfonylbutanoate
SMILESCCOC(=O)C[C@@H](C)S(=O)(=O)Cl
InChIInChI=1S/C6H11ClO4S/c1-3-11-6(8)4-5(2)12(7,9)10/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyBBKCFINXSSTREH-RXMQYKEDSA-N
XLogP0.90
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-chlorosulfonyl-4,4,4-trifluorobutanoate
CID 124710098
ethyl 3-cyclopentylsulfonylbutanoate
CID 63114568
ethyl 3-(4-methylphenyl)sulfonylbutanoate
CID 54941265
ethyl (3R,4S)-3-chloro-4-hydroxypentanoate
CID 15936348
ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate
CID 134905505
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-3-methylpentanoate
CID 7567160
diethyl (2S)-2-chlorobutanedioate
CID 45116938
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
ethyl (4S)-3,4-dihydroxypentanoate
CID 156690497
ethyl 3-(dimethylamino)butanoate
CID 3020377
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
CID 121011286

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-chlorosulfonylbutanoate?
The IUPAC name of ethyl (3R)-3-chlorosulfonylbutanoate (CID 124537429) is ethyl (3R)-3-chlorosulfonylbutanoate.
What is the SMILES notation for ethyl (3R)-3-chlorosulfonylbutanoate?
The canonical SMILES for ethyl (3R)-3-chlorosulfonylbutanoate is CCOC(=O)C[C@@H](C)S(=O)(=O)Cl.
What is the InChIKey of ethyl (3R)-3-chlorosulfonylbutanoate?
The InChIKey is BBKCFINXSSTREH-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H11ClO4S/c1-3-11-6(8)4-5(2)12(7,9)10/h5H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of ethyl (3R)-3-chlorosulfonylbutanoate?
ethyl (3R)-3-chlorosulfonylbutanoate has a molecular weight of 214.67 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-chlorosulfonylbutanoate is sourced from PubChem (CID 124537429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).