ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate

C13H14O4S — CID 82369005

IUPACethyl 4-(prop-2-ynylsulfonylmethyl)benzoate
SMILESC#CCS(=O)(=O)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H14O4S/c1-3-9-18(15,16)10-11-5-7-12(8-6-11)13(14)17-4-2/h1,5-8H,4,9-10H2,2H3
InChIKeyGLSNGMSFBNMXHV-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.41
Rot. Bonds5

About ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate

ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate (PubChem CID 82369005) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(prop-2-ynylsulfonylmethyl)benzoate
PubChem CID82369005
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Nameethyl 4-(prop-2-ynylsulfonylmethyl)benzoate
SMILESC#CCS(=O)(=O)Cc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H14O4S/c1-3-9-18(15,16)10-11-5-7-12(8-6-11)13(14)17-4-2/h1,5-8H,4,9-10H2,2H3
InChIKeyGLSNGMSFBNMXHV-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.41
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

ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753232
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethyl 4-(benzenesulfonyl)benzoate
CID 134951764
ethyl 4-(hydrazinesulfonyl)benzoate
CID 19755145
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate?
The IUPAC name of ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate (CID 82369005) is ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate.
What is the SMILES notation for ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate?
The canonical SMILES for ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate is C#CCS(=O)(=O)Cc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate?
The InChIKey is GLSNGMSFBNMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-3-9-18(15,16)10-11-5-7-12(8-6-11)13(14)17-4-2/h1,5-8H,4,9-10H2,2H3.
What are the key properties of ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate?
ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate has a molecular weight of 266.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(prop-2-ynylsulfonylmethyl)benzoate is sourced from PubChem (CID 82369005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).