cyclohexyl 2-prop-2-ynylsulfonylbutanoate

C13H20O4S — CID 82368973

IUPACcyclohexyl 2-prop-2-ynylsulfonylbutanoate
SMILESC#CCS(=O)(=O)C(CC)C(=O)OC1CCCCC1
InChIInChI=1S/C13H20O4S/c1-3-10-18(15,16)12(4-2)13(14)17-11-8-6-5-7-9-11/h1,11-12H,4-10H2,2H3
InChIKeyVGYWVVOFOYQQMM-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.69
Rot. Bonds5

About cyclohexyl 2-prop-2-ynylsulfonylbutanoate

cyclohexyl 2-prop-2-ynylsulfonylbutanoate (PubChem CID 82368973) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is cyclohexyl 2-prop-2-ynylsulfonylbutanoate.

Molecular Properties

Compound Namecyclohexyl 2-prop-2-ynylsulfonylbutanoate
PubChem CID82368973
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Namecyclohexyl 2-prop-2-ynylsulfonylbutanoate
SMILESC#CCS(=O)(=O)C(CC)C(=O)OC1CCCCC1
InChIInChI=1S/C13H20O4S/c1-3-10-18(15,16)12(4-2)13(14)17-11-8-6-5-7-9-11/h1,11-12H,4-10H2,2H3
InChIKeyVGYWVVOFOYQQMM-UHFFFAOYSA-N
XLogP1.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-(aminomethyl)butanoate
CID 65220233
cyclobutyl 2,3-dimethylpentanoate
CID 174713613
cyclopentyl 2-aminobutanoate;hydrochloride
CID 175315314
cyclopentyl 2-aminobutanoate;molecular hydrogen
CID 143574438
cyclohexyl 4-(diethylamino)-2-ethyl-4-oxobutanoate
CID 58332881
cycloheptyl 3-amino-2-methylpropanoate
CID 62668819
[(2S)-1-cyclohexyloxy-1-oxopropan-2-yl]azanium
CID 86325429
cycloheptyl 2-aminopropanoate;hydrochloride
CID 74957485
3-[(1-cyclohexyloxy-1-oxobutan-2-yl)-methylamino]propanoic acid
CID 82223993
cyclopentyl 2-ethoxypropanoate
CID 173270406
cyclopentyl 2-aminopentanoate
CID 61278203
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-prop-2-ynylsulfonylbutanoate?
The IUPAC name of cyclohexyl 2-prop-2-ynylsulfonylbutanoate (CID 82368973) is cyclohexyl 2-prop-2-ynylsulfonylbutanoate.
What is the SMILES notation for cyclohexyl 2-prop-2-ynylsulfonylbutanoate?
The canonical SMILES for cyclohexyl 2-prop-2-ynylsulfonylbutanoate is C#CCS(=O)(=O)C(CC)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-prop-2-ynylsulfonylbutanoate?
The InChIKey is VGYWVVOFOYQQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-3-10-18(15,16)12(4-2)13(14)17-11-8-6-5-7-9-11/h1,11-12H,4-10H2,2H3.
What are the key properties of cyclohexyl 2-prop-2-ynylsulfonylbutanoate?
cyclohexyl 2-prop-2-ynylsulfonylbutanoate has a molecular weight of 272.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-prop-2-ynylsulfonylbutanoate is sourced from PubChem (CID 82368973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).