4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene

C14H17ClO3S — CID 63214329

IUPAC4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
SMILESCc1cc(C#CCCCl)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C14H17ClO3S/c1-12-11-13(5-3-4-8-15)6-7-14(12)18-9-10-19(2,16)17/h6-7,11H,4,8-10H2,1-2H3
InChIKeyLMRWZYRUFHQQPP-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.40
Rot. Bonds5

About 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene

4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene (PubChem CID 63214329) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene.

Molecular Properties

Compound Name4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
PubChem CID63214329
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene
SMILESCc1cc(C#CCCCl)ccc1OCCS(C)(=O)=O
InChIInChI=1S/C14H17ClO3S/c1-12-11-13(5-3-4-8-15)6-7-14(12)18-9-10-19(2,16)17/h6-7,11H,4,8-10H2,1-2H3
InChIKeyLMRWZYRUFHQQPP-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.40
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-propan-2-ylsulfonylethoxy)benzene
CID 106728229
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CID 63214465
4-[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]but-3-yn-1-ol
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4-(4-chlorobut-1-ynyl)-1-heptoxy-2-methylbenzene
CID 63419387
4-(4-chlorobut-1-ynyl)-2-(2-ethylsulfonylethoxy)-1-fluorobenzene
CID 114675631
2-[[4-(4-chlorobut-1-ynyl)-2-methylphenoxy]methyl]-3-methylpyridine
CID 115982308
4-(4-chlorobut-1-ynyl)-2-methylaniline
CID 170467501
4-[4-(2-fluoroethoxy)-3-methylphenyl]but-3-yn-1-ol
CID 80694952
4-[4-(3-methoxypropoxy)-3-methylphenyl]but-3-yn-1-ol
CID 55163667
4-[4-[2-(dimethylamino)ethoxy]-3-methylphenyl]but-3-yn-1-ol
CID 63214502
4-[3-methyl-4-(3-methylbutoxy)phenyl]but-3-yn-1-ol
CID 63214237
4-[3-methyl-4-(3,3,3-trifluoropropoxy)phenyl]but-3-yn-1-ol
CID 64565315

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene?
The IUPAC name of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene (CID 63214329) is 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene.
What is the SMILES notation for 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene?
The canonical SMILES for 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene is Cc1cc(C#CCCCl)ccc1OCCS(C)(=O)=O.
What is the InChIKey of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene?
The InChIKey is LMRWZYRUFHQQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-12-11-13(5-3-4-8-15)6-7-14(12)18-9-10-19(2,16)17/h6-7,11H,4,8-10H2,1-2H3.
What are the key properties of 4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene?
4-(4-chlorobut-1-ynyl)-2-methyl-1-(2-methylsulfonylethoxy)benzene has a molecular weight of 300.81 g/mol, XLogP of 2.40, 5 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-methylsulfonylethoxy)benzene is sourced from PubChem (CID 63214329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).