4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene

C16H21ClO3S — CID 106728229

IUPAC4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene
SMILESCc1cc(C#CCCCl)ccc1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C16H21ClO3S/c1-13(2)21(18,19)11-10-20-16-8-7-15(12-14(16)3)6-4-5-9-17/h7-8,12-13H,5,9-11H2,1-3H3
InChIKeyXKJASYHVNGNWCU-UHFFFAOYSA-N
MW328.86 g/mol
LogP3.18
Rot. Bonds6

About 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene

4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene (PubChem CID 106728229) has the molecular formula C16H21ClO3S and a molecular weight of 328.86 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene
PubChem CID106728229
Molecular FormulaC16H21ClO3S
Molecular Weight328.86 g/mol
Exact Mass328.09
IUPAC Name4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene
SMILESCc1cc(C#CCCCl)ccc1OCCS(=O)(=O)C(C)C
InChIInChI=1S/C16H21ClO3S/c1-13(2)21(18,19)11-10-20-16-8-7-15(12-14(16)3)6-4-5-9-17/h7-8,12-13H,5,9-11H2,1-3H3
InChIKeyXKJASYHVNGNWCU-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.86
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
CID 63214329
4-(4-chlorobut-1-ynyl)-2-methyl-1-propoxybenzene
CID 63214465
4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
CID 63214758
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
4-[3-methyl-4-(2-propan-2-yloxyethoxy)phenyl]but-3-yn-1-ol
CID 63214888
2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982308
4-chloro-1-methyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732640
1,4-dimethyl-2-(2-propan-2-ylsulfonylethoxy)benzene
CID 106732643
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
CID 106724797

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene (CID 106728229) is 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene is Cc1cc(C#CCCCl)ccc1OCCS(=O)(=O)C(C)C.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene?
The InChIKey is XKJASYHVNGNWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3S/c1-13(2)21(18,19)11-10-20-16-8-7-15(12-14(16)3)6-4-5-9-17/h7-8,12-13H,5,9-11H2,1-3H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene?
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene has a molecular weight of 328.86 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-propan-2-ylsulfonylethoxy)benzene is sourced from PubChem (CID 106728229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).