3-butan-2-yl-4-pentoxybenzenesulfonyl chloride

C15H23ClO3S — CID 43134446

IUPAC3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
SMILESCCCCCOc1ccc(S(=O)(=O)Cl)cc1C(C)CC
InChIInChI=1S/C15H23ClO3S/c1-4-6-7-10-19-15-9-8-13(20(16,17)18)11-14(15)12(3)5-2/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyAYRQBYLEPXZMGV-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.70
Rot. Bonds8

About 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride

3-butan-2-yl-4-pentoxybenzenesulfonyl chloride (PubChem CID 43134446) has the molecular formula C15H23ClO3S and a molecular weight of 318.87 g/mol. Its IUPAC name is 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride.

Molecular Properties

Compound Name3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
PubChem CID43134446
Molecular FormulaC15H23ClO3S
Molecular Weight318.87 g/mol
Exact Mass318.11
IUPAC Name3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
SMILESCCCCCOc1ccc(S(=O)(=O)Cl)cc1C(C)CC
InChIInChI=1S/C15H23ClO3S/c1-4-6-7-10-19-15-9-8-13(20(16,17)18)11-14(15)12(3)5-2/h8-9,11-12H,4-7,10H2,1-3H3
InChIKeyAYRQBYLEPXZMGV-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.70
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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Related Compounds

3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106451030
3-butan-2-yl-4-methoxybenzenesulfonyl chloride
CID 43134452
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 61057681
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
6-pentoxynaphthalene-2-sulfonyl chloride
CID 25158139
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
4-butoxy-N-(2-hydroxyethyl)-3-propan-2-ylbenzenesulfonamide
CID 50876538
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
CID 107889742
3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 43247068

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride?
The IUPAC name of 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride (CID 43134446) is 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride.
What is the SMILES notation for 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride?
The canonical SMILES for 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride is CCCCCOc1ccc(S(=O)(=O)Cl)cc1C(C)CC.
What is the InChIKey of 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride?
The InChIKey is AYRQBYLEPXZMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO3S/c1-4-6-7-10-19-15-9-8-13(20(16,17)18)11-14(15)12(3)5-2/h8-9,11-12H,4-7,10H2,1-3H3.
What are the key properties of 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride?
3-butan-2-yl-4-pentoxybenzenesulfonyl chloride has a molecular weight of 318.87 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-pentoxybenzenesulfonyl chloride is sourced from PubChem (CID 43134446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).