5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride

C12H14BrClO4S — CID 63217137

IUPAC5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCC1CCCO1
InChIInChI=1S/C12H14BrClO4S/c1-8-5-9(13)6-11(19(14,15)16)12(8)18-7-10-3-2-4-17-10/h5-6,10H,2-4,7H2,1H3
InChIKeyFGXSPGDPQLXSQO-UHFFFAOYSA-N
MW369.66 g/mol
LogP3.24
Rot. Bonds4

About 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride

5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride (PubChem CID 63217137) has the molecular formula C12H14BrClO4S and a molecular weight of 369.66 g/mol. Its IUPAC name is 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
PubChem CID63217137
Molecular FormulaC12H14BrClO4S
Molecular Weight369.66 g/mol
Exact Mass367.95
IUPAC Name5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
SMILESCc1cc(Br)cc(S(=O)(=O)Cl)c1OCC1CCCO1
InChIInChI=1S/C12H14BrClO4S/c1-8-5-9(13)6-11(19(14,15)16)12(8)18-7-10-3-2-4-17-10/h5-6,10H,2-4,7H2,1H3
InChIKeyFGXSPGDPQLXSQO-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.66
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-4-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 60725349
2-[[4-bromo-2-(bromomethyl)-6-methylphenoxy]methyl]oxane
CID 112621341
5-methyl-2-(oxan-2-ylmethoxy)benzenesulfonyl chloride
CID 43591843
5-bromo-3-chloro-2-(cyclobutylmethoxy)benzenesulfonyl chloride
CID 65457787
5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63861766
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
2,3-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163699
5-bromo-3-chloro-2-(oxan-4-ylmethoxy)benzenesulfonyl chloride
CID 62386935
2-(3-amino-3-oxopropoxy)-5-bromo-3-methylbenzenesulfonyl chloride
CID 82921454
2,6-dimethyl-4-[2-(oxolan-2-yl)ethoxy]benzenesulfonyl chloride
CID 65163326
2-[(3-bromo-5-fluorophenoxy)methyl]oxolane
CID 81331452

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride (CID 63217137) is 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride is Cc1cc(Br)cc(S(=O)(=O)Cl)c1OCC1CCCO1.
What is the InChIKey of 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
The InChIKey is FGXSPGDPQLXSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO4S/c1-8-5-9(13)6-11(19(14,15)16)12(8)18-7-10-3-2-4-17-10/h5-6,10H,2-4,7H2,1H3.
What are the key properties of 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride?
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride has a molecular weight of 369.66 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride is sourced from PubChem (CID 63217137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).