5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride

C12H13BrCl2O4S — CID 62386935

IUPAC5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Br)cc(Cl)c1OCC1CCOCC1
InChIInChI=1S/C12H13BrCl2O4S/c13-9-5-10(14)12(11(6-9)20(15,16)17)19-7-8-1-3-18-4-2-8/h5-6,8H,1-4,7H2
InChIKeyZHKJAKSMMCERST-UHFFFAOYSA-N
MW404.11 g/mol
LogP3.84
Rot. Bonds4

About 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride

5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride (PubChem CID 62386935) has the molecular formula C12H13BrCl2O4S and a molecular weight of 404.11 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride
PubChem CID62386935
Molecular FormulaC12H13BrCl2O4S
Molecular Weight404.11 g/mol
Exact Mass401.91
IUPAC Name5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1cc(Br)cc(Cl)c1OCC1CCOCC1
InChIInChI=1S/C12H13BrCl2O4S/c13-9-5-10(14)12(11(6-9)20(15,16)17)19-7-8-1-3-18-4-2-8/h5-6,8H,1-4,7H2
InChIKeyZHKJAKSMMCERST-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.11
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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5-bromo-3-chloro-2-(3-fluoropropoxy)benzenesulfonyl chloride
CID 81106546
5-bromo-3-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
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5-bromo-2-but-3-enoxy-3-chlorobenzenesulfonyl chloride
CID 82910287
5-bromo-2-(2-butoxyethoxy)-3-chlorobenzenesulfonyl chloride
CID 61483068
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137
5-bromo-3-chloro-2-(1,2,4-oxadiazol-3-ylmethoxy)benzenesulfonyl chloride
CID 82910206
4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]oxane
CID 62385711
5-bromo-3-chloro-2-(2-morpholin-4-ylethoxy)benzenesulfonamide
CID 82913513
5-bromo-3-methyl-2-(oxan-4-ylmethoxy)benzoic acid
CID 112620882
2,5-dichloro-4-(cyclobutylmethoxy)benzenesulfonyl chloride
CID 65458261
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride (CID 62386935) is 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride is O=S(=O)(Cl)c1cc(Br)cc(Cl)c1OCC1CCOCC1.
What is the InChIKey of 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
The InChIKey is ZHKJAKSMMCERST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrCl2O4S/c13-9-5-10(14)12(11(6-9)20(15,16)17)19-7-8-1-3-18-4-2-8/h5-6,8H,1-4,7H2.
What are the key properties of 5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride?
5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride has a molecular weight of 404.11 g/mol, XLogP of 3.84, 4 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-(oxan-4-ylmethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 62386935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).