4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

C14H17ClO3S — CID 82921176

IUPAC4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCC#CCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H17ClO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h8-10H,7H2,1-4H3
InChIKeyKPIGKGPBVFMWNL-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.45
Rot. Bonds4

About 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (PubChem CID 82921176) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
PubChem CID82921176
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCC#CCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H17ClO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h8-10H,7H2,1-4H3
InChIKeyKPIGKGPBVFMWNL-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (CID 82921176) is 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is CC#CCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is KPIGKGPBVFMWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h8-10H,7H2,1-4H3.
What are the key properties of 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 300.81 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-2-ynoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 82921176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).