tert-butyl 3-cyclohexylsulfonylpropanoate

C13H24O4S — CID 116662463

IUPACtert-butyl 3-cyclohexylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H24O4S/c1-13(2,3)17-12(14)9-10-18(15,16)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyUYABDOXLWCOQEW-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl 3-cyclohexylsulfonylpropanoate

tert-butyl 3-cyclohexylsulfonylpropanoate (PubChem CID 116662463) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is tert-butyl 3-cyclohexylsulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexylsulfonylpropanoate
PubChem CID116662463
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Nametert-butyl 3-cyclohexylsulfonylpropanoate
SMILESCC(C)(C)OC(=O)CCS(=O)(=O)C1CCCCC1
InChIInChI=1S/C13H24O4S/c1-13(2,3)17-12(14)9-10-18(15,16)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyUYABDOXLWCOQEW-UHFFFAOYSA-N
XLogP2.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
ethyl 3-cyclopentylsulfonylpropanoate
CID 61236159
prop-2-ynyl 3-cyclopentylsulfonylpropanoate
CID 60562931
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
tert-butyl 2-(2-aminocyclooctyl)sulfonylacetate
CID 116687659
3-cyclopentylsulfonyl-N-prop-2-ynylpropanamide
CID 47039019
tert-butyl 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 106706920
tert-butyl 3-(2-methylsulfonylethylsulfonyl)propanoate
CID 116662472
tert-butyl 3-[2-(2-cyclohexyloxyethoxy)ethoxy]propanoate
CID 170141063
methyl 3-cyclohexylsulfonyl-2,2-dimethylpropanoate
CID 79629680
tert-butyl 3-(1-cyclohexylethylamino)propanoate
CID 103729841
2-cyclohexylsulfonylethaneperoxoic acid
CID 163740166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexylsulfonylpropanoate?
The IUPAC name of tert-butyl 3-cyclohexylsulfonylpropanoate (CID 116662463) is tert-butyl 3-cyclohexylsulfonylpropanoate.
What is the SMILES notation for tert-butyl 3-cyclohexylsulfonylpropanoate?
The canonical SMILES for tert-butyl 3-cyclohexylsulfonylpropanoate is CC(C)(C)OC(=O)CCS(=O)(=O)C1CCCCC1.
What is the InChIKey of tert-butyl 3-cyclohexylsulfonylpropanoate?
The InChIKey is UYABDOXLWCOQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-13(2,3)17-12(14)9-10-18(15,16)11-7-5-4-6-8-11/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3-cyclohexylsulfonylpropanoate?
tert-butyl 3-cyclohexylsulfonylpropanoate has a molecular weight of 276.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexylsulfonylpropanoate is sourced from PubChem (CID 116662463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).