benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol

C30H37ClN2O8S2 — CID 67853402

IUPACbenzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol
SMILESCCCCCCCCCO.ClOCc1ccccc1.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H20O.C7H7ClO.2C7H5NO3S/c1-2-3-4-5-6-7-8-9-10;8-9-6-7-4-2-1-3-5-7;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7/h10H,2-9H2,1H3;1-5H,6H2;2*1-4H,(H,8,9)
InChIKeyKJCXDWAILPTOMN-UHFFFAOYSA-N
MW653.22 g/mol
LogP5.32
Rot. Bonds9

About benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol

benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol (PubChem CID 67853402) has the molecular formula C30H37ClN2O8S2 and a molecular weight of 653.22 g/mol. Its IUPAC name is benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol.

Molecular Properties

Compound Namebenzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol
PubChem CID67853402
Molecular FormulaC30H37ClN2O8S2
Molecular Weight653.22 g/mol
Exact Mass652.17
IUPAC Namebenzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol
SMILESCCCCCCCCCO.ClOCc1ccccc1.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C9H20O.C7H7ClO.2C7H5NO3S/c1-2-3-4-5-6-7-8-9-10;8-9-6-7-4-2-1-3-5-7;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7/h10H,2-9H2,1H3;1-5H,6H2;2*1-4H,(H,8,9)
InChIKeyKJCXDWAILPTOMN-UHFFFAOYSA-N
XLogP5.32
TPSA155.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol?
The IUPAC name of benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol (CID 67853402) is benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol.
What is the SMILES notation for benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol?
The canonical SMILES for benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol is CCCCCCCCCO.ClOCc1ccccc1.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol?
The InChIKey is KJCXDWAILPTOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O.C7H7ClO.2C7H5NO3S/c1-2-3-4-5-6-7-8-9-10;8-9-6-7-4-2-1-3-5-7;2*9-7-5-3-1-2-4-6(5)12(10,11)8-7/h10H,2-9H2,1H3;1-5H,6H2;2*1-4H,(H,8,9).
What are the key properties of benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol?
benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol has a molecular weight of 653.22 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl hypochlorite;bis(1,1-dioxo-1,2-benzothiazol-3-one);nonan-1-ol is sourced from PubChem (CID 67853402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).