8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride

C15H16ClNO5S — CID 11739822

IUPAC8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
SMILESO=C(Cl)CCCCCCC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H16ClNO5S/c16-13(18)9-3-1-2-4-10-14(19)17-15(20)11-7-5-6-8-12(11)23(17,21)22/h5-8H,1-4,9-10H2
InChIKeyWLVKGYIBJVOENN-UHFFFAOYSA-N
MW357.82 g/mol
LogP2.46
Rot. Bonds7

About 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride

8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride (PubChem CID 11739822) has the molecular formula C15H16ClNO5S and a molecular weight of 357.82 g/mol. Its IUPAC name is 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride.

Molecular Properties

Compound Name8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
PubChem CID11739822
Molecular FormulaC15H16ClNO5S
Molecular Weight357.82 g/mol
Exact Mass357.04
IUPAC Name8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride
SMILESO=C(Cl)CCCCCCC(=O)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C15H16ClNO5S/c16-13(18)9-3-1-2-4-10-14(19)17-15(20)11-7-5-6-8-12(11)23(17,21)22/h5-8H,1-4,9-10H2
InChIKeyWLVKGYIBJVOENN-UHFFFAOYSA-N
XLogP2.46
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride?
The IUPAC name of 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride (CID 11739822) is 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride.
What is the SMILES notation for 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride?
The canonical SMILES for 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride is O=C(Cl)CCCCCCC(=O)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride?
The InChIKey is WLVKGYIBJVOENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5S/c16-13(18)9-3-1-2-4-10-14(19)17-15(20)11-7-5-6-8-12(11)23(17,21)22/h5-8H,1-4,9-10H2.
What are the key properties of 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride?
8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride has a molecular weight of 357.82 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-8-(1,1,3-trioxo-1,2-benzothiazol-2-yl)octanoyl chloride is sourced from PubChem (CID 11739822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).