3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride

C12H15ClO3S — CID 82918022

IUPAC3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
SMILESCC(C)=CCOc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H15ClO3S/c1-9(2)6-7-16-12-5-4-11(8-10(12)3)17(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyJKOOBHUHRBJWOM-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.27
Rot. Bonds4

About 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride

3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride (PubChem CID 82918022) has the molecular formula C12H15ClO3S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
PubChem CID82918022
Molecular FormulaC12H15ClO3S
Molecular Weight274.77 g/mol
Exact Mass274.04
IUPAC Name3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
SMILESCC(C)=CCOc1ccc(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C12H15ClO3S/c1-9(2)6-7-16-12-5-4-11(8-10(12)3)17(13,14)15/h4-6,8H,7H2,1-3H3
InChIKeyJKOOBHUHRBJWOM-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82915908
3-methyl-4-[2-(2-methylpropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82917075
3,5-difluoro-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride
CID 82921324
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82921786
4-[2-(2-methoxyethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82917868
3-methyl-4-[2-(2-methylbutan-2-ylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911316
3-methyl-4-[2-(3-methylbutylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82911319
4-[(2,6-difluorophenyl)methoxy]-3-methylbenzenesulfonyl chloride
CID 114930150
3-methyl-4-prop-2-enoxybenzenesulfonamide
CID 82921078
4-[2-(3-methoxypropoxy)ethoxy]-3-methylbenzenesulfonyl chloride
CID 103178206
3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82866185
4-[1-(ethylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82917549

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The IUPAC name of 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride (CID 82918022) is 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The canonical SMILES for 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride is CC(C)=CCOc1ccc(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
The InChIKey is JKOOBHUHRBJWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3S/c1-9(2)6-7-16-12-5-4-11(8-10(12)3)17(13,14)15/h4-6,8H,7H2,1-3H3.
What are the key properties of 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride?
3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride has a molecular weight of 274.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylbut-2-enoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82918022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).