2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride

C13H17ClO3S — CID 82909947

IUPAC2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride
SMILESC=C(C)COc1c(C)cc(S(=O)(=O)Cl)c(C)c1C
InChIInChI=1S/C13H17ClO3S/c1-8(2)7-17-13-9(3)6-12(18(14,15)16)10(4)11(13)5/h6H,1,7H2,2-5H3
InChIKeyKHAYRFTWCYKDGS-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.49
Rot. Bonds4

About 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride

2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride (PubChem CID 82909947) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride
PubChem CID82909947
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride
SMILESC=C(C)COc1c(C)cc(S(=O)(=O)Cl)c(C)c1C
InChIInChI=1S/C13H17ClO3S/c1-8(2)7-17-13-9(3)6-12(18(14,15)16)10(4)11(13)5/h6H,1,7H2,2-5H3
InChIKeyKHAYRFTWCYKDGS-UHFFFAOYSA-N
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.49
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

4-(2-fluoroethoxy)-2,3,5-trimethylbenzenesulfonyl chloride
CID 80699431
2,3,5-trimethyl-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82911702
3-methyl-2-(2-methylprop-2-enoxy)-5-nitrobenzenesulfonamide
CID 113369572
2,3,5-trimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzenesulfonyl chloride
CID 82911706
4-[(Z)-2,3-dichloroprop-2-enoxy]-2,3,5-trimethylbenzenesulfonamide
CID 82911867
4-hydroxy-2,3,5-trimethylbenzenesulfonyl chloride
CID 82912727
4-(2-bromoprop-2-enoxy)-2,3-dimethylbenzenesulfonyl chloride
CID 82909967
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
1,5-dibromo-3-methyl-2-(2-methylprop-2-enoxy)benzene
CID 15454074
2-methyl-5-(2-methylprop-2-enoxy)benzenesulfonic acid
CID 22717092
2-[2-(tert-butylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82911939
3,5-dimethyl-2-[2-oxo-2-(prop-2-enylamino)ethoxy]benzenesulfonyl chloride
CID 82921237

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride?
The IUPAC name of 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride (CID 82909947) is 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride?
The canonical SMILES for 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride is C=C(C)COc1c(C)cc(S(=O)(=O)Cl)c(C)c1C.
What is the InChIKey of 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride?
The InChIKey is KHAYRFTWCYKDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-8(2)7-17-13-9(3)6-12(18(14,15)16)10(4)11(13)5/h6H,1,7H2,2-5H3.
What are the key properties of 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride?
2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride has a molecular weight of 288.80 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-4-(2-methylprop-2-enoxy)benzenesulfonyl chloride is sourced from PubChem (CID 82909947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).