methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate

C13H14O4S — CID 170469996

IUPACmethyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C13H14O4S/c1-17-13(14)9-5-8-11-6-3-4-7-12(11)10-18(2,15)16/h3-4,6-7H,9-10H2,1-2H3
InChIKeyHEWYWDULJUWIKP-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.15
Rot. Bonds3

About methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate

methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate (PubChem CID 170469996) has the molecular formula C13H14O4S and a molecular weight of 266.32 g/mol. Its IUPAC name is methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
PubChem CID170469996
Molecular FormulaC13H14O4S
Molecular Weight266.32 g/mol
Exact Mass266.06
IUPAC Namemethyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccccc1CS(C)(=O)=O
InChIInChI=1S/C13H14O4S/c1-17-13(14)9-5-8-11-6-3-4-7-12(11)10-18(2,15)16/h3-4,6-7H,9-10H2,1-2H3
InChIKeyHEWYWDULJUWIKP-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.15
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

methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514
methyl 4-(2-propan-2-yloxyphenyl)but-3-ynoate
CID 170469781
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-[2-(hydroxyiminomethyl)phenyl]but-3-ynoate
CID 170469561
methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
3-[2-(4-ethoxy-4-oxobut-1-ynyl)phenyl]propanoic acid
CID 170471800
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
CID 170470245
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate (CID 170469996) is methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate is COC(=O)CC#Cc1ccccc1CS(C)(=O)=O.
What is the InChIKey of methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate?
The InChIKey is HEWYWDULJUWIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4S/c1-17-13(14)9-5-8-11-6-3-4-7-12(11)10-18(2,15)16/h3-4,6-7H,9-10H2,1-2H3.
What are the key properties of methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate?
methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate has a molecular weight of 266.32 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate is sourced from PubChem (CID 170469996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).