3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride

C11H13Br2ClO4S — CID 65176689

IUPAC3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
SMILESCCOCCCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C11H13Br2ClO4S/c1-2-17-4-3-5-18-11-9(12)6-8(7-10(11)13)19(14,15)16/h6-7H,2-5H2,1H3
InChIKeyVRGBLOYAINEINC-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.94
Rot. Bonds7

About 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride

3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride (PubChem CID 65176689) has the molecular formula C11H13Br2ClO4S and a molecular weight of 436.55 g/mol. Its IUPAC name is 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
PubChem CID65176689
Molecular FormulaC11H13Br2ClO4S
Molecular Weight436.55 g/mol
Exact Mass433.86
IUPAC Name3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride
SMILESCCOCCCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br
InChIInChI=1S/C11H13Br2ClO4S/c1-2-17-4-3-5-18-11-9(12)6-8(7-10(11)13)19(14,15)16/h6-7H,2-5H2,1H3
InChIKeyVRGBLOYAINEINC-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.94
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-ethoxybenzenesulfonyl chloride
CID 43134474
3,5-dibromo-4-(2-ethylsulfonylethoxy)benzenesulfonyl chloride
CID 61057682
3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 115942390
3,5-dibromo-4-(3-methoxy-3-methylbutoxy)benzenesulfonyl chloride
CID 103020676
3,5-dibromo-4-[2-(diethylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82913649
3,5-dibromo-4-[3-(methylamino)-3-oxopropoxy]benzenesulfonyl chloride
CID 82910242
3,5-dibromo-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909661
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenesulfonyl chloride
CID 103178240
1-bromo-5-(chloromethyl)-2-(3-ethoxypropoxy)-3-methoxybenzene
CID 65175709
4-ethoxy-N-[2-(2,4,6-tribromophenoxy)ethyl]butan-1-amine
CID 62572377
3,5-dibromo-4-(pyrimidin-2-ylmethoxy)benzenesulfonyl chloride
CID 82910807
3,5-dichloro-4-hexoxybenzenesulfonyl chloride
CID 60802122

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride?
The IUPAC name of 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride (CID 65176689) is 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride.
What is the SMILES notation for 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride?
The canonical SMILES for 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride is CCOCCCOc1c(Br)cc(S(=O)(=O)Cl)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride?
The InChIKey is VRGBLOYAINEINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2ClO4S/c1-2-17-4-3-5-18-11-9(12)6-8(7-10(11)13)19(14,15)16/h6-7H,2-5H2,1H3.
What are the key properties of 3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride?
3,5-dibromo-4-(3-ethoxypropoxy)benzenesulfonyl chloride has a molecular weight of 436.55 g/mol, XLogP of 3.94, 7 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-ethoxypropoxy)benzenesulfonyl chloride is sourced from PubChem (CID 65176689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).