4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

C14H21ClO3S — CID 81004742

IUPAC4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCCCCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H21ClO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h8-10H,5-7H2,1-4H3
InChIKeyPTVCSFUEQQWTPP-UHFFFAOYSA-N
MW304.84 g/mol
LogP4.22
Rot. Bonds6

About 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride

4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (PubChem CID 81004742) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
PubChem CID81004742
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
SMILESCCCCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C14H21ClO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h8-10H,5-7H2,1-4H3
InChIKeyPTVCSFUEQQWTPP-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride (CID 81004742) is 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is CCCCOc1cc(C(C)C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is PTVCSFUEQQWTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-5-6-7-18-13-9-12(10(2)3)14(8-11(13)4)19(15,16)17/h8-10H,5-7H2,1-4H3.
What are the key properties of 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride?
4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 81004742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).