ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate

C10H20O4S — CID 59253287

IUPACethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)[C@@H](C)CC
InChIInChI=1S/C10H20O4S/c1-6-8(3)15(12,13)10(4,5)9(11)14-7-2/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyRRPZJKBPSGWDKP-QMMMGPOBSA-N
MW236.33 g/mol
LogP1.54
Rot. Bonds5

About ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate

ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate (PubChem CID 59253287) has the molecular formula C10H20O4S and a molecular weight of 236.33 g/mol. Its IUPAC name is ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
PubChem CID59253287
Molecular FormulaC10H20O4S
Molecular Weight236.33 g/mol
Exact Mass236.11
IUPAC Nameethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)[C@@H](C)CC
InChIInChI=1S/C10H20O4S/c1-6-8(3)15(12,13)10(4,5)9(11)14-7-2/h8H,6-7H2,1-5H3/t8-/m0/s1
InChIKeyRRPZJKBPSGWDKP-QMMMGPOBSA-N
XLogP1.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
CID 135339215
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280
ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate
CID 88862917
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
ethyl (2R,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 131230217
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905
ethyl 2-ethoxy-2,3-dimethylpentanoate
CID 140976070
ethyl 2-hydroxy-2,5-dimethylhex-3-ynoate
CID 18672296
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate?
The IUPAC name of ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate (CID 59253287) is ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate is CCOC(=O)C(C)(C)S(=O)(=O)[C@@H](C)CC.
What is the InChIKey of ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate?
The InChIKey is RRPZJKBPSGWDKP-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H20O4S/c1-6-8(3)15(12,13)10(4,5)9(11)14-7-2/h8H,6-7H2,1-5H3/t8-/m0/s1.
What are the key properties of ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate?
ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate has a molecular weight of 236.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 59253287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).