4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride

C13H19ClO5S2 — CID 61057681

IUPAC4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
SMILESCCS(=O)(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C13H19ClO5S2/c1-4-20(15,16)8-7-19-13-6-5-11(21(14,17)18)9-12(13)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyNCACBJUWZPMSSQ-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.55
Rot. Bonds7

About 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride

4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride (PubChem CID 61057681) has the molecular formula C13H19ClO5S2 and a molecular weight of 354.88 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
PubChem CID61057681
Molecular FormulaC13H19ClO5S2
Molecular Weight354.88 g/mol
Exact Mass354.04
IUPAC Name4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride
SMILESCCS(=O)(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(C)C
InChIInChI=1S/C13H19ClO5S2/c1-4-20(15,16)8-7-19-13-6-5-11(21(14,17)18)9-12(13)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyNCACBJUWZPMSSQ-UHFFFAOYSA-N
XLogP2.55
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonamide
CID 61057154
3-propan-2-yl-4-(2-propan-2-yloxyethoxy)benzenesulfonyl chloride
CID 61484808
3-propan-2-yl-4-(2-pyrrolidin-1-ylethoxy)benzenesulfonyl chloride
CID 82913219
4-(2,2-difluoroethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 60922524
4-[3-(methylamino)-3-oxopropoxy]-3-propan-2-ylbenzenesulfonyl chloride
CID 82909574
3-propan-2-yl-4-(2,2,2-trifluoroethoxy)benzenesulfonyl chloride
CID 43247068
3-butan-2-yl-4-pentoxybenzenesulfonyl chloride
CID 43134446
4-(cyclopropylmethoxy)-3-propan-2-ylbenzenesulfonyl chloride
CID 43560231
4-phenylmethoxy-3-propan-2-ylbenzenesulfonyl chloride
CID 43247067
3-butan-2-yl-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106451030
4-pentan-2-yloxy-3-propan-2-ylbenzenesulfonyl chloride
CID 107889742
4-(2-fluoroethoxy)-3-propan-2-ylbenzenesulfonamide
CID 80695433

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The IUPAC name of 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride (CID 61057681) is 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride.
What is the SMILES notation for 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The canonical SMILES for 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride is CCS(=O)(=O)CCOc1ccc(S(=O)(=O)Cl)cc1C(C)C.
What is the InChIKey of 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
The InChIKey is NCACBJUWZPMSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO5S2/c1-4-20(15,16)8-7-19-13-6-5-11(21(14,17)18)9-12(13)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride?
4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride has a molecular weight of 354.88 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethoxy)-3-propan-2-ylbenzenesulfonyl chloride is sourced from PubChem (CID 61057681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).