3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride

C13H17ClO4S — CID 60725349

IUPAC3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCC1CCCO1
InChIInChI=1S/C13H17ClO4S/c1-9-6-12(19(14,15)16)7-10(2)13(9)18-8-11-4-3-5-17-11/h6-7,11H,3-5,8H2,1-2H3
InChIKeyJGKUFIYPDZBSPO-UHFFFAOYSA-N
MW304.79 g/mol
LogP2.79
Rot. Bonds4

About 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride

3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride (PubChem CID 60725349) has the molecular formula C13H17ClO4S and a molecular weight of 304.79 g/mol. Its IUPAC name is 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
PubChem CID60725349
Molecular FormulaC13H17ClO4S
Molecular Weight304.79 g/mol
Exact Mass304.05
IUPAC Name3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)cc(C)c1OCC1CCCO1
InChIInChI=1S/C13H17ClO4S/c1-9-6-12(19(14,15)16)7-10(2)13(9)18-8-11-4-3-5-17-11/h6-7,11H,3-5,8H2,1-2H3
InChIKeyJGKUFIYPDZBSPO-UHFFFAOYSA-N
XLogP2.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137
3,5-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163200
N-[[3,5-dimethyl-4-(oxolan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43276802
2,6-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163326
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
CID 43591843
2,6-dimethyl-4-[3-(oxolan-2-yl)propoxy]benzenesulfonyl chloride
CID 65163378
4-[2-(cyclopropylamino)-2-oxoethoxy]-3,5-dimethylbenzenesulfonyl chloride
CID 82910359
3-methyl-4-[3-(oxolan-2-yl)propanoylamino]benzenesulfonyl chloride
CID 65157203
2,3-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163699
(2S)-2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 97170620
2-[(2,5-dimethylphenoxy)methyl]oxolane
CID 71627927
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride (CID 60725349) is 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)cc(C)c1OCC1CCCO1.
What is the InChIKey of 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
The InChIKey is JGKUFIYPDZBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-9-6-12(19(14,15)16)7-10(2)13(9)18-8-11-4-3-5-17-11/h6-7,11H,3-5,8H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride has a molecular weight of 304.79 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 60725349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).