5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride

C12H12BrCl2NO4S — CID 82731630

IUPAC5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCC1OCCC1NC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12BrCl2NO4S/c1-6-9(2-3-20-6)16-12(17)8-4-7(13)5-10(11(8)14)21(15,18)19/h4-6,9H,2-3H2,1H3,(H,16,17)
InChIKeyGOFZICRVCAFBGZ-UHFFFAOYSA-N
MW417.11 g/mol
LogP2.94
Rot. Bonds3

About 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride

5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride (PubChem CID 82731630) has the molecular formula C12H12BrCl2NO4S and a molecular weight of 417.11 g/mol. Its IUPAC name is 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
PubChem CID82731630
Molecular FormulaC12H12BrCl2NO4S
Molecular Weight417.11 g/mol
Exact Mass414.90
IUPAC Name5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride
SMILESCC1OCCC1NC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12BrCl2NO4S/c1-6-9(2-3-20-6)16-12(17)8-4-7(13)5-10(11(8)14)21(15,18)19/h4-6,9H,2-3H2,1H3,(H,16,17)
InChIKeyGOFZICRVCAFBGZ-UHFFFAOYSA-N
XLogP2.94
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.11
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride (CID 82731630) is 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride is CC1OCCC1NC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is GOFZICRVCAFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2NO4S/c1-6-9(2-3-20-6)16-12(17)8-4-7(13)5-10(11(8)14)21(15,18)19/h4-6,9H,2-3H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride?
5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 417.11 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-3-[(2-methyloxolan-3-yl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 82731630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).