4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride

C12H17ClO3S — CID 102543678

IUPAC4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride
SMILESCOC(CC(C)C)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H17ClO3S/c1-9(2)8-12(16-3)10-4-6-11(7-5-10)17(13,14)15/h4-7,9,12H,8H2,1-3H3
InChIKeyQYFYDYPKVAQVSZ-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.35
Rot. Bonds5

About 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride

4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride (PubChem CID 102543678) has the molecular formula C12H17ClO3S and a molecular weight of 276.79 g/mol. Its IUPAC name is 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride
PubChem CID102543678
Molecular FormulaC12H17ClO3S
Molecular Weight276.79 g/mol
Exact Mass276.06
IUPAC Name4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride
SMILESCOC(CC(C)C)c1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C12H17ClO3S/c1-9(2)8-12(16-3)10-4-6-11(7-5-10)17(13,14)15/h4-7,9,12H,8H2,1-3H3
InChIKeyQYFYDYPKVAQVSZ-UHFFFAOYSA-N
XLogP3.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1R)-1-methoxy-3-methylbutyl]benzenesulfonyl chloride
CID 124528666
4-[(1S)-1-methoxypropyl]benzenesulfonyl chloride
CID 124528657
4-[(1R)-1-methoxybutyl]benzenesulfonyl chloride
CID 124528662
4-[(1S)-1-methoxypentyl]benzenesulfonyl chloride
CID 124528663
4-[(1R)-1-methoxypentyl]benzenesulfonyl chloride
CID 124528664
4-butan-2-ylbenzenesulfonyl chloride
CID 3776048
4-[(2R)-butan-2-yl]benzenesulfonyl chloride
CID 98062552
4-[(1S)-1-ethoxyethyl]benzenesulfonyl chloride
CID 124528667
4-[(1S)-1-propoxypentyl]benzenesulfonyl chloride
CID 124528695
4-[(1S)-2-methyl-1-propoxypropyl]benzenesulfonyl chloride
CID 124528692
4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride
CID 90949891
methyl 4-chlorosulfonylbenzenesulfonate
CID 87295190

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride?
The IUPAC name of 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride (CID 102543678) is 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride?
The canonical SMILES for 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride is COC(CC(C)C)c1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride?
The InChIKey is QYFYDYPKVAQVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3S/c1-9(2)8-12(16-3)10-4-6-11(7-5-10)17(13,14)15/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride?
4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride has a molecular weight of 276.79 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxy-3-methylbutyl)benzenesulfonyl chloride is sourced from PubChem (CID 102543678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).