chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten

C14H11ClNO4SW- — CID 172570652

IUPACchloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten
SMILESOCCl.[NH-]c1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.[W]
InChIInChI=1S/C13H8NO3S.CH3ClO.W/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;2-1-3;/h1-6,14-15H;3H,1H2;/q-1;;
InChIKeyNGSDOEIBJNRGID-UHFFFAOYSA-N
MW508.61 g/mol
LogP4.08
Rot. Bonds1

About chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten

chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten (PubChem CID 172570652) has the molecular formula C14H11ClNO4SW- and a molecular weight of 508.61 g/mol. Its IUPAC name is chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten.

Molecular Properties

Compound Namechloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten
PubChem CID172570652
Molecular FormulaC14H11ClNO4SW-
Molecular Weight508.61 g/mol
Exact Mass507.96
IUPAC Namechloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten
SMILESOCCl.[NH-]c1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.[W]
InChIInChI=1S/C13H8NO3S.CH3ClO.W/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;2-1-3;/h1-6,14-15H;3H,1H2;/q-1;;
InChIKeyNGSDOEIBJNRGID-UHFFFAOYSA-N
XLogP4.08
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938783
5-Hydroxy-7-(2-nitrophenyl)-1,3-benzoxathiol-2-one
CID 941821
5-Hydroxy-7-(4-nitrophenyl)-1,3-benzoxathiole-2-thione
CID 129747227
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;ethane;propane
CID 172570641
7-(4-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570642
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one
CID 172570644
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]prop-2-enamide
CID 172570645
7-(3-Aminophenyl)-5-hydroxy-1,3-benzoxathiol-2-one;chloroethane
CID 172570646
2-chloro-N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570648
2-chloro-N-[3-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 172570650
5-Hydroxy-7-(3-nitrophenyl)-1,3-benzoxathiol-2-one
CID 938890
N-[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]acetamide
CID 5302702

Frequently Asked Questions

What is the IUPAC name of chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten?
The IUPAC name of chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten (CID 172570652) is chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten.
What is the SMILES notation for chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten?
The canonical SMILES for chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten is OCCl.[NH-]c1ccc(-c2cc(O)cc3sc(=O)oc23)cc1.[W].
What is the InChIKey of chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten?
The InChIKey is NGSDOEIBJNRGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO3S.CH3ClO.W/c14-8-3-1-7(2-4-8)10-5-9(15)6-11-12(10)17-13(16)18-11;2-1-3;/h1-6,14-15H;3H,1H2;/q-1;;.
What are the key properties of chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten?
chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten has a molecular weight of 508.61 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethanol;[4-(5-hydroxy-2-oxo-1,3-benzoxathiol-7-yl)phenyl]azanide;tungsten is sourced from PubChem (CID 172570652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).