6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate

C7HClNO5S- — CID 3693585

IUPAC6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate
SMILESO=c1oc2cc(Cl)c([O-])c([N+](=O)[O-])c2s1
InChIInChI=1S/C7H2ClNO5S/c8-2-1-3-6(15-7(11)14-3)4(5(2)10)9(12)13/h1,10H/p-1
InChIKeyPIYCWIMSQRUMRH-UHFFFAOYSA-M
MW246.61 g/mol
LogP1.49
Rot. Bonds1

About 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate

6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate (PubChem CID 3693585) has the molecular formula C7HClNO5S- and a molecular weight of 246.61 g/mol. Its IUPAC name is 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate.

Molecular Properties

Compound Name6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate
PubChem CID3693585
Molecular FormulaC7HClNO5S-
Molecular Weight246.61 g/mol
Exact Mass245.93
IUPAC Name6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate
SMILESO=c1oc2cc(Cl)c([O-])c([N+](=O)[O-])c2s1
InChIInChI=1S/C7H2ClNO5S/c8-2-1-3-6(15-7(11)14-3)4(5(2)10)9(12)13/h1,10H/p-1
InChIKeyPIYCWIMSQRUMRH-UHFFFAOYSA-M
XLogP1.49
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.61
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
morpholin-4-ium;3,4,6-trichloro-2-nitrophenolate
CID 134088419
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
5-chloro-7-methyl-4-nitro-1-benzothiophene
CID 131091408
7-chloro-6-nitro-1-benzothiophene-5-thiol
CID 131145101
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
4-chloro-2,6-dinitrophenolate
CID 36690453
silver;2,4,6-trinitrobenzene-1,3-diolate
CID 87355532
1,3-dichloro-4-methoxy-2-nitrobenzene
CID 20513886
2-chloro-7-nitro-1-benzothiophene-5,6-diol
CID 141328142
sodium 6-chloro-4-hydroxy-3-nitrochromen-2-one
CID 54710981

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate?
The IUPAC name of 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate (CID 3693585) is 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate.
What is the SMILES notation for 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate?
The canonical SMILES for 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate is O=c1oc2cc(Cl)c([O-])c([N+](=O)[O-])c2s1.
What is the InChIKey of 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate?
The InChIKey is PIYCWIMSQRUMRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H2ClNO5S/c8-2-1-3-6(15-7(11)14-3)4(5(2)10)9(12)13/h1,10H/p-1.
What are the key properties of 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate?
6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate has a molecular weight of 246.61 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-nitro-2-oxo-1,3-benzoxathiol-5-olate is sourced from PubChem (CID 3693585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).