4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride

C14H21ClO3S — CID 61481541

IUPAC4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OCCC(C)(C)C
InChIInChI=1S/C14H21ClO3S/c1-10-9-13(19(15,16)17)11(2)8-12(10)18-7-6-14(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyLATPVBBLNRSDSD-UHFFFAOYSA-N
MW304.84 g/mol
LogP4.05
Rot. Bonds4

About 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride

4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride (PubChem CID 61481541) has the molecular formula C14H21ClO3S and a molecular weight of 304.84 g/mol. Its IUPAC name is 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
PubChem CID61481541
Molecular FormulaC14H21ClO3S
Molecular Weight304.84 g/mol
Exact Mass304.09
IUPAC Name4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)c(C)cc1OCCC(C)(C)C
InChIInChI=1S/C14H21ClO3S/c1-10-9-13(19(15,16)17)11(2)8-12(10)18-7-6-14(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyLATPVBBLNRSDSD-UHFFFAOYSA-N
XLogP4.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.84
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride?
The IUPAC name of 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride (CID 61481541) is 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride?
The canonical SMILES for 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride is Cc1cc(S(=O)(=O)Cl)c(C)cc1OCCC(C)(C)C.
What is the InChIKey of 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride?
The InChIKey is LATPVBBLNRSDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3S/c1-10-9-13(19(15,16)17)11(2)8-12(10)18-7-6-14(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride?
4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride has a molecular weight of 304.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethylbutoxy)-2,5-dimethylbenzenesulfonyl chloride is sourced from PubChem (CID 61481541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).