2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride

C9H8BrCl2NO4S — CID 82909630

IUPAC2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride
SMILESCC(Oc1c(Cl)cc(Br)cc1S(=O)(=O)Cl)C(N)=O
InChIInChI=1S/C9H8BrCl2NO4S/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)18(12,15)16/h2-4H,1H3,(H2,13,14)
InChIKeyWADGPVRCPHPNES-UHFFFAOYSA-N
MW377.04 g/mol
LogP2.28
Rot. Bonds4

About 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride

2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride (PubChem CID 82909630) has the molecular formula C9H8BrCl2NO4S and a molecular weight of 377.04 g/mol. Its IUPAC name is 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride
PubChem CID82909630
Molecular FormulaC9H8BrCl2NO4S
Molecular Weight377.04 g/mol
Exact Mass374.87
IUPAC Name2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride
SMILESCC(Oc1c(Cl)cc(Br)cc1S(=O)(=O)Cl)C(N)=O
InChIInChI=1S/C9H8BrCl2NO4S/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)18(12,15)16/h2-4H,1H3,(H2,13,14)
InChIKeyWADGPVRCPHPNES-UHFFFAOYSA-N
XLogP2.28
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.04
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride?
The IUPAC name of 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride (CID 82909630) is 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride?
The canonical SMILES for 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride is CC(Oc1c(Cl)cc(Br)cc1S(=O)(=O)Cl)C(N)=O.
What is the InChIKey of 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride?
The InChIKey is WADGPVRCPHPNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrCl2NO4S/c1-4(9(13)14)17-8-6(11)2-5(10)3-7(8)18(12,15)16/h2-4H,1H3,(H2,13,14).
What are the key properties of 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride?
2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride has a molecular weight of 377.04 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-1-oxopropan-2-yl)oxy-5-bromo-3-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 82909630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).