4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride

C16H25ClO3S — CID 78974790

IUPAC4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCCCCC(CC)COc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C16H25ClO3S/c1-5-7-8-14(6-2)11-20-15-9-13(4)16(10-12(15)3)21(17,18)19/h9-10,14H,5-8,11H2,1-4H3
InChIKeySHWNNYOOVBOVKI-UHFFFAOYSA-N
MW332.89 g/mol
LogP4.83
Rot. Bonds8

About 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride

4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride (PubChem CID 78974790) has the molecular formula C16H25ClO3S and a molecular weight of 332.89 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride
PubChem CID78974790
Molecular FormulaC16H25ClO3S
Molecular Weight332.89 g/mol
Exact Mass332.12
IUPAC Name4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCCCCC(CC)COc1cc(C)c(S(=O)(=O)Cl)cc1C
InChIInChI=1S/C16H25ClO3S/c1-5-7-8-14(6-2)11-20-15-9-13(4)16(10-12(15)3)21(17,18)19/h9-10,14H,5-8,11H2,1-4H3
InChIKeySHWNNYOOVBOVKI-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.89
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
2,5-dimethyl-4-propoxybenzenesulfonyl chloride
CID 43134395
4-(3-amino-2-methyl-3-oxopropoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 82910628
4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
4-(2-methoxyethoxy)-2,5-dimethylbenzenesulfonyl chloride
CID 43134390
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
3-(2-ethylhexoxy)-4-methylthiophene
CID 23049597
2,5-dimethyl-4-pent-4-enoxybenzenesulfonyl chloride
CID 82910218
2-ethylhexyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65373732
[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid
CID 63549557

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride (CID 78974790) is 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride is CCCCC(CC)COc1cc(C)c(S(=O)(=O)Cl)cc1C.
What is the InChIKey of 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride?
The InChIKey is SHWNNYOOVBOVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClO3S/c1-5-7-8-14(6-2)11-20-15-9-13(4)16(10-12(15)3)21(17,18)19/h9-10,14H,5-8,11H2,1-4H3.
What are the key properties of 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride?
4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride has a molecular weight of 332.89 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)-2,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 78974790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).