2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride

C12H12Cl3NO4S — CID 65368430

IUPAC2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCO1)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl3NO4S/c13-8-3-4-9(21(15,18)19)11(14)10(8)12(17)16-6-7-2-1-5-20-7/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyXASHCLGBYWKHIF-UHFFFAOYSA-N
MW372.66 g/mol
LogP2.83
Rot. Bonds4

About 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride

2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride (PubChem CID 65368430) has the molecular formula C12H12Cl3NO4S and a molecular weight of 372.66 g/mol. Its IUPAC name is 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
PubChem CID65368430
Molecular FormulaC12H12Cl3NO4S
Molecular Weight372.66 g/mol
Exact Mass370.96
IUPAC Name2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride
SMILESO=C(NCC1CCCO1)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C12H12Cl3NO4S/c13-8-3-4-9(21(15,18)19)11(14)10(8)12(17)16-6-7-2-1-5-20-7/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyXASHCLGBYWKHIF-UHFFFAOYSA-N
XLogP2.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.66
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride (CID 65368430) is 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride is O=C(NCC1CCCO1)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is XASHCLGBYWKHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO4S/c13-8-3-4-9(21(15,18)19)11(14)10(8)12(17)16-6-7-2-1-5-20-7/h3-4,7H,1-2,5-6H2,(H,16,17).
What are the key properties of 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride?
2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 372.66 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-(oxolan-2-ylmethylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 65368430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).