2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride

C13H19ClO5S2 — CID 106722847

IUPAC2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
SMILESCc1c(OCCS(=O)(=O)C(C)C)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H19ClO5S2/c1-9(2)20(15,16)8-7-19-12-5-6-13(21(14,17)18)11(4)10(12)3/h5-6,9H,7-8H2,1-4H3
InChIKeyKNKDGJOQGNAVCQ-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.43
Rot. Bonds6

About 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride

2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride (PubChem CID 106722847) has the molecular formula C13H19ClO5S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
PubChem CID106722847
Molecular FormulaC13H19ClO5S2
Molecular Weight354.88 g/mol
Exact Mass354.04
IUPAC Name2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride
SMILESCc1c(OCCS(=O)(=O)C(C)C)ccc(S(=O)(=O)Cl)c1C
InChIInChI=1S/C13H19ClO5S2/c1-9(2)20(15,16)8-7-19-12-5-6-13(21(14,17)18)11(4)10(12)3/h5-6,9H,7-8H2,1-4H3
InChIKeyKNKDGJOQGNAVCQ-UHFFFAOYSA-N
XLogP2.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
The IUPAC name of 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride (CID 106722847) is 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
The canonical SMILES for 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride is Cc1c(OCCS(=O)(=O)C(C)C)ccc(S(=O)(=O)Cl)c1C.
What is the InChIKey of 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
The InChIKey is KNKDGJOQGNAVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO5S2/c1-9(2)20(15,16)8-7-19-12-5-6-13(21(14,17)18)11(4)10(12)3/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride?
2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride has a molecular weight of 354.88 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 106722847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).