tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate

C20H28O4S — CID 20693378

IUPACtert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate
SMILESCCCCCC#Cc1ccc(S(=O)(=O)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28O4S/c1-5-6-7-8-9-10-17-11-13-18(14-12-17)25(22,23)16-15-19(21)24-20(2,3)4/h11-14H,5-8,15-16H2,1-4H3
InChIKeySFBFCJHBSYQQFL-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate

tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate (PubChem CID 20693378) has the molecular formula C20H28O4S and a molecular weight of 364.51 g/mol. Its IUPAC name is tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate
PubChem CID20693378
Molecular FormulaC20H28O4S
Molecular Weight364.51 g/mol
Exact Mass364.17
IUPAC Nametert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate
SMILESCCCCCC#Cc1ccc(S(=O)(=O)CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H28O4S/c1-5-6-7-8-9-10-17-11-13-18(14-12-17)25(22,23)16-15-19(21)24-20(2,3)4/h11-14H,5-8,15-16H2,1-4H3
InChIKeySFBFCJHBSYQQFL-UHFFFAOYSA-N
XLogP4.12
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.12
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'}

Analyze tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate?
The IUPAC name of tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate (CID 20693378) is tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate.
What is the SMILES notation for tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate?
The canonical SMILES for tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate is CCCCCC#Cc1ccc(S(=O)(=O)CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate?
The InChIKey is SFBFCJHBSYQQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4S/c1-5-6-7-8-9-10-17-11-13-18(14-12-17)25(22,23)16-15-19(21)24-20(2,3)4/h11-14H,5-8,15-16H2,1-4H3.
What are the key properties of tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate?
tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate has a molecular weight of 364.51 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-hept-1-ynylphenyl)sulfonylpropanoate is sourced from PubChem (CID 20693378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).