methyl 2-(benzenesulfonyl)hept-6-ynoate

C14H16O4S — CID 11065831

IUPACmethyl 2-(benzenesulfonyl)hept-6-ynoate
SMILESC#CCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-3-4-6-11-13(14(15)18-2)19(16,17)12-9-7-5-8-10-12/h1,5,7-10,13H,4,6,11H2,2H3
InChIKeyPHYYLXWWVNBCJJ-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.81
Rot. Bonds6

About methyl 2-(benzenesulfonyl)hept-6-ynoate

methyl 2-(benzenesulfonyl)hept-6-ynoate (PubChem CID 11065831) has the molecular formula C14H16O4S and a molecular weight of 280.34 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)hept-6-ynoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)hept-6-ynoate
PubChem CID11065831
Molecular FormulaC14H16O4S
Molecular Weight280.34 g/mol
Exact Mass280.08
IUPAC Namemethyl 2-(benzenesulfonyl)hept-6-ynoate
SMILESC#CCCCC(C(=O)OC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16O4S/c1-3-4-6-11-13(14(15)18-2)19(16,17)12-9-7-5-8-10-12/h1,5,7-10,13H,4,6,11H2,2H3
InChIKeyPHYYLXWWVNBCJJ-UHFFFAOYSA-N
XLogP1.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)hept-6-ynoate?
The IUPAC name of methyl 2-(benzenesulfonyl)hept-6-ynoate (CID 11065831) is methyl 2-(benzenesulfonyl)hept-6-ynoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)hept-6-ynoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)hept-6-ynoate is C#CCCCC(C(=O)OC)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)hept-6-ynoate?
The InChIKey is PHYYLXWWVNBCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4S/c1-3-4-6-11-13(14(15)18-2)19(16,17)12-9-7-5-8-10-12/h1,5,7-10,13H,4,6,11H2,2H3.
What are the key properties of methyl 2-(benzenesulfonyl)hept-6-ynoate?
methyl 2-(benzenesulfonyl)hept-6-ynoate has a molecular weight of 280.34 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)hept-6-ynoate is sourced from PubChem (CID 11065831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).