3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride

C12H15Br2ClO4S — CID 103020676

IUPAC3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
SMILESCOC(C)(C)CCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H15Br2ClO4S/c1-12(2,18-3)4-5-19-11-9(13)6-8(7-10(11)14)20(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyRWYFFWDDVCJRNO-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.33
Rot. Bonds6

About 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride

3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride (PubChem CID 103020676) has the molecular formula C12H15Br2ClO4S and a molecular weight of 450.58 g/mol. Its IUPAC name is 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
PubChem CID103020676
Molecular FormulaC12H15Br2ClO4S
Molecular Weight450.58 g/mol
Exact Mass447.87
IUPAC Name3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
SMILESCOC(C)(C)CCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H15Br2ClO4S/c1-12(2,18-3)4-5-19-11-9(13)6-8(7-10(11)14)20(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyRWYFFWDDVCJRNO-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 115942390
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
CID 65176689
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
3,5-dibromo-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909661
5-fluoro-2-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020699
(3-methoxy-3-methylbutyl) 3-chlorosulfonylbenzoate
CID 106668652
3,5-dibromo-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910807
3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913649
4-(3-methoxy-3-methylbutoxy)-3,5-dimethylaniline
CID 103032538
1-bromo-4-(3-methoxy-3-methylbutoxy)-2-methylbenzene
CID 103033816

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride (CID 103020676) is 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride is COC(C)(C)CCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
The InChIKey is RWYFFWDDVCJRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClO4S/c1-12(2,18-3)4-5-19-11-9(13)6-8(7-10(11)14)20(15,16)17/h6-7H,4-5H2,1-3H3.
What are the key properties of 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride?
3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride has a molecular weight of 450.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride is sourced from PubChem (CID 103020676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).