5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride

C12H15BrCl2O4S — CID 115942381

IUPAC5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
SMILESCC(C)(C)OCCOc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15BrCl2O4S/c1-12(2,3)19-5-4-18-11-9(14)6-8(13)7-10(11)20(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyLUCZOULKCXJQFJ-UHFFFAOYSA-N
MW406.13 g/mol
LogP4.22
Rot. Bonds5

About 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride

5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride (PubChem CID 115942381) has the molecular formula C12H15BrCl2O4S and a molecular weight of 406.13 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
PubChem CID115942381
Molecular FormulaC12H15BrCl2O4S
Molecular Weight406.13 g/mol
Exact Mass403.93
IUPAC Name5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
SMILESCC(C)(C)OCCOc1c(Cl)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H15BrCl2O4S/c1-12(2,3)19-5-4-18-11-9(14)6-8(13)7-10(11)20(15,16)17/h6-7H,4-5H2,1-3H3
InChIKeyLUCZOULKCXJQFJ-UHFFFAOYSA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.13
LogP ≤ 54.22
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

5-bromo-2-(2-butoxyethoxy)-3-chlorobenzenesulfonyl chloride
CID 61483068
5-bromo-3-chloro-2-(3-fluoropropoxy)benzenesulfonyl chloride
CID 81106546
5-bromo-2-but-3-enoxy-3-chlorobenzenesulfonyl chloride
CID 82910287
3,5-dibromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 115942390
5-bromo-3-chloro-2-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481199
5-bromo-3-chloro-2-(cyclobutylmethoxy)benzenesulfonyl chloride
CID 65457787
5-bromo-3-chloro-2-pentoxybenzenesulfonamide
CID 43164418
5-bromo-3-chloro-2-(2-fluoroethoxy)benzenesulfonamide
CID 80694291
5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride
CID 62386935
5-bromo-3-chloro-2-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonyl chloride
CID 82910206
5-bromo-3-chloro-2-(3-methylbutoxy)benzenesulfonamide
CID 43164414
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride (CID 115942381) is 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride is CC(C)(C)OCCOc1c(Cl)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
The InChIKey is LUCZOULKCXJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrCl2O4S/c1-12(2,3)19-5-4-18-11-9(14)6-8(13)7-10(11)20(15,16)17/h6-7H,4-5H2,1-3H3.
What are the key properties of 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride?
5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride has a molecular weight of 406.13 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride is sourced from PubChem (CID 115942381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).