sodium 3-oxidoperoxysulfanylbenzoyl chloride

C7H4ClNaO4S — CID 18336390

IUPACsodium 3-oxidoperoxysulfanylbenzoyl chloride
SMILESO=C(Cl)c1cccc(SOO[O-])c1.[Na+]
InChIInChI=1S/C7H5ClO4S.Na/c8-7(9)5-2-1-3-6(4-5)13-12-11-10;/h1-4,10H;/q;+1/p-1
InChIKeyQVVXMSGPAWVLLH-UHFFFAOYSA-M
MW242.62 g/mol
LogP-1.70
Rot. Bonds4

About sodium 3-oxidoperoxysulfanylbenzoyl chloride

sodium 3-oxidoperoxysulfanylbenzoyl chloride (PubChem CID 18336390) has the molecular formula C7H4ClNaO4S and a molecular weight of 242.62 g/mol. Its IUPAC name is sodium 3-oxidoperoxysulfanylbenzoyl chloride.

Molecular Properties

Compound Namesodium 3-oxidoperoxysulfanylbenzoyl chloride
PubChem CID18336390
Molecular FormulaC7H4ClNaO4S
Molecular Weight242.62 g/mol
Exact Mass241.94
IUPAC Namesodium 3-oxidoperoxysulfanylbenzoyl chloride
SMILESO=C(Cl)c1cccc(SOO[O-])c1.[Na+]
InChIInChI=1S/C7H5ClO4S.Na/c8-7(9)5-2-1-3-6(4-5)13-12-11-10;/h1-4,10H;/q;+1/p-1
InChIKeyQVVXMSGPAWVLLH-UHFFFAOYSA-M
XLogP-1.70
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.62
LogP ≤ 5-1.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527
3-[3-(3-carbonochloridoylphenyl)phenyl]benzoyl chloride
CID 12023926
(3-carbonochloridoylphenyl)azanium
CID 143753008
(3-carbonochloridoylbenzoyl)chloranium
CID 148573269
3-(bromoamino)benzoyl chloride
CID 174883309
3-(4-carbonochloridoylbenzoyl)benzoyl chloride
CID 54548654
3-[(3-carbonochloridoylphenyl)diselanyl]benzoyl chloride
CID 88623583
3-[2-(3-carbonochloridoylphenoxy)ethoxy]benzoyl chloride
CID 101056667
methyl 3-carbonochloridoyl-N-methoxybenzenecarboximidate
CID 141001431
4-acetylbenzoyl chloride;benzene-1,3-dicarbonyl chloride
CID 160876717
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
methyl 3-fluorosulfanylbenzoate
CID 139540027

Frequently Asked Questions

What is the IUPAC name of sodium 3-oxidoperoxysulfanylbenzoyl chloride?
The IUPAC name of sodium 3-oxidoperoxysulfanylbenzoyl chloride (CID 18336390) is sodium 3-oxidoperoxysulfanylbenzoyl chloride.
What is the SMILES notation for sodium 3-oxidoperoxysulfanylbenzoyl chloride?
The canonical SMILES for sodium 3-oxidoperoxysulfanylbenzoyl chloride is O=C(Cl)c1cccc(SOO[O-])c1.[Na+].
What is the InChIKey of sodium 3-oxidoperoxysulfanylbenzoyl chloride?
The InChIKey is QVVXMSGPAWVLLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClO4S.Na/c8-7(9)5-2-1-3-6(4-5)13-12-11-10;/h1-4,10H;/q;+1/p-1.
What are the key properties of sodium 3-oxidoperoxysulfanylbenzoyl chloride?
sodium 3-oxidoperoxysulfanylbenzoyl chloride has a molecular weight of 242.62 g/mol, XLogP of -1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxidoperoxysulfanylbenzoyl chloride is sourced from PubChem (CID 18336390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).