CID 155018405

C9H8NO4S- — CID 155018405

IUPAC—
SMILESNS(=O)[O-].O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.H3NO2S/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-4(2)3/h1-6H;1H2,(H,2,3)/p-1
InChIKeyNOBQZVLGDLGXDW-UHFFFAOYSA-M
MW226.23 g/mol
LogP0.53
Rot. Bonds

About CID 155018405

CID 155018405 (PubChem CID 155018405) has the molecular formula C9H8NO4S- and a molecular weight of 226.23 g/mol.

Molecular Properties

Compound NameCID 155018405
PubChem CID155018405
Molecular FormulaC9H8NO4S-
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name—
SMILESNS(=O)[O-].O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.H3NO2S/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-4(2)3/h1-6H;1H2,(H,2,3)/p-1
InChIKeyNOBQZVLGDLGXDW-UHFFFAOYSA-M
XLogP0.53
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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chromen-2-one;3-methylfuran
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bis(chromen-2-one);3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,41,43,45,47,51,53,55,57,59,61,63,65,67,69,71,73-dotriacontazapentacosacyclo[35.3.3.36,7.311,12.316,17.321,22.326,27.331,32.22,41.236,43.13,40.15,8.110,13.115,18.120,23.125,28.130,33.135,38.145,51.147,73.153,55.157,59.161,63.165,67.169,71]octacontane-44,46,48,49,50,52,54,56,58,60,62,64,66,68,70,72-hexadecone;dihydrate
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Frequently Asked Questions

What is the IUPAC name of CID 155018405?
The IUPAC name of CID 155018405 (CID 155018405) is not available.
What is the SMILES notation for CID 155018405?
The canonical SMILES for CID 155018405 is NS(=O)[O-].O=c1ccc2ccccc2o1.
What is the InChIKey of CID 155018405?
The InChIKey is NOBQZVLGDLGXDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O2.H3NO2S/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-4(2)3/h1-6H;1H2,(H,2,3)/p-1.
What are the key properties of CID 155018405?
CID 155018405 has a molecular weight of 226.23 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155018405 is sourced from PubChem (CID 155018405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).