3-butoxy-4-chlorobenzenesulfonyl chloride

C10H12Cl2O3S — CID 50876022

IUPAC3-butoxy-4-chlorobenzenesulfonyl chloride
SMILESCCCCOc1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C10H12Cl2O3S/c1-2-3-6-15-10-7-8(16(12,13)14)4-5-9(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyBAXKURPDQAAGNY-UHFFFAOYSA-N
MW283.18 g/mol
LogP3.45
Rot. Bonds5

About 3-butoxy-4-chlorobenzenesulfonyl chloride

3-butoxy-4-chlorobenzenesulfonyl chloride (PubChem CID 50876022) has the molecular formula C10H12Cl2O3S and a molecular weight of 283.18 g/mol. Its IUPAC name is 3-butoxy-4-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name3-butoxy-4-chlorobenzenesulfonyl chloride
PubChem CID50876022
Molecular FormulaC10H12Cl2O3S
Molecular Weight283.18 g/mol
Exact Mass281.99
IUPAC Name3-butoxy-4-chlorobenzenesulfonyl chloride
SMILESCCCCOc1cc(S(=O)(=O)Cl)ccc1Cl
InChIInChI=1S/C10H12Cl2O3S/c1-2-3-6-15-10-7-8(16(12,13)14)4-5-9(10)11/h4-5,7H,2-3,6H2,1H3
InChIKeyBAXKURPDQAAGNY-UHFFFAOYSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.18
LogP ≤ 53.45
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

N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
4-bromo-3-propoxybenzenesulfonyl chloride
CID 50876046
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996
4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45146123
(2R,6R)-4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 35202783
3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
CID 43134446
6-pentoxynaphthalene-2-sulfonyl chloride
CID 25158139
(3-butoxy-4-chlorophenyl)boronic acid
CID 53216433
3-butoxy-4-chloro-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35202750
3-butoxy-4-chloro-N-[(1R,2S)-2-methylcyclohexyl]benzenesulfonamide
CID 35202724
4-chloro-3-pentoxy-N-pyridin-2-ylbenzenesulfonamide
CID 35203130
4-chloro-3-ethoxy-N-ethylbenzenesulfonamide
CID 6459389

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-chlorobenzenesulfonyl chloride?
The IUPAC name of 3-butoxy-4-chlorobenzenesulfonyl chloride (CID 50876022) is 3-butoxy-4-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 3-butoxy-4-chlorobenzenesulfonyl chloride?
The canonical SMILES for 3-butoxy-4-chlorobenzenesulfonyl chloride is CCCCOc1cc(S(=O)(=O)Cl)ccc1Cl.
What is the InChIKey of 3-butoxy-4-chlorobenzenesulfonyl chloride?
The InChIKey is BAXKURPDQAAGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O3S/c1-2-3-6-15-10-7-8(16(12,13)14)4-5-9(10)11/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 3-butoxy-4-chlorobenzenesulfonyl chloride?
3-butoxy-4-chlorobenzenesulfonyl chloride has a molecular weight of 283.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 50876022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).