3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride

C11H13Cl3O3S — CID 60800384

IUPAC3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride
SMILESCC(C)CCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H13Cl3O3S/c1-7(2)3-4-17-11-9(12)5-8(6-10(11)13)18(14,15)16/h5-7H,3-4H2,1-2H3
InChIKeyGEESJHIVTNHHEE-UHFFFAOYSA-N
MW331.65 g/mol
LogP4.35
Rot. Bonds5

About 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride

3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride (PubChem CID 60800384) has the molecular formula C11H13Cl3O3S and a molecular weight of 331.65 g/mol. Its IUPAC name is 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride
PubChem CID60800384
Molecular FormulaC11H13Cl3O3S
Molecular Weight331.65 g/mol
Exact Mass329.97
IUPAC Name3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride
SMILESCC(C)CCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl
InChIInChI=1S/C11H13Cl3O3S/c1-7(2)3-4-17-11-9(12)5-8(6-10(11)13)18(14,15)16/h5-7H,3-4H2,1-2H3
InChIKeyGEESJHIVTNHHEE-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.65
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride (CID 60800384) is 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride is CC(C)CCOc1c(Cl)cc(S(=O)(=O)Cl)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride?
The InChIKey is GEESJHIVTNHHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3O3S/c1-7(2)3-4-17-11-9(12)5-8(6-10(11)13)18(14,15)16/h5-7H,3-4H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride?
3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride has a molecular weight of 331.65 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(3-methylbutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 60800384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).