3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride

C12H15Br2ClO4S — CID 115942390

IUPAC3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
SMILESCC(C)(C)OCCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H15Br2ClO4S/c1-12(2,3)19-5-4-18-11-9(13)6-8(7-10(11)14)20(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyAQYISCDJKZAYKU-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.33
Rot. Bonds5

About 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride

3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride (PubChem CID 115942390) has the molecular formula C12H15Br2ClO4S and a molecular weight of 450.58 g/mol. Its IUPAC name is 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
PubChem CID115942390
Molecular FormulaC12H15Br2ClO4S
Molecular Weight450.58 g/mol
Exact Mass447.87
IUPAC Name3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
SMILESCC(C)(C)OCCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C12H15Br2ClO4S/c1-12(2,3)19-5-4-18-11-9(13)6-8(7-10(11)14)20(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyAQYISCDJKZAYKU-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020676
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 115942381
3,5-dibromo-4-ethoxybenzenesulfonyl chloride
CID 43134474
3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
CID 65176689
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
3,5-dibromo-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909661
3,5-dibromo-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910807
1-[3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]propan-2-amine
CID 107739872
3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913649
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonamide
CID 112590347

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The IUPAC name of 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride (CID 115942390) is 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride is CC(C)(C)OCCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The InChIKey is AQYISCDJKZAYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2ClO4S/c1-12(2,3)19-5-4-18-11-9(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-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride has a molecular weight of 450.58 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 115942390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).