CID 162317820

C8H9KNO5S — CID 162317820

IUPAC—
SMILESCCS(=O)(=O)Oc1cccc([N+](=O)[O-])c1.[K]
InChIInChI=1S/C8H9NO5S.K/c1-2-15(12,13)14-8-5-3-4-7(6-8)9(10)11;/h3-6H,2H2,1H3;
InChIKeyQDXUISDTFAODOQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.94
Rot. Bonds4

About CID 162317820

CID 162317820 (PubChem CID 162317820) has the molecular formula C8H9KNO5S and a molecular weight of 270.33 g/mol.

Molecular Properties

Compound NameCID 162317820
PubChem CID162317820
Molecular FormulaC8H9KNO5S
Molecular Weight270.33 g/mol
Exact Mass269.98
IUPAC Name—
SMILESCCS(=O)(=O)Oc1cccc([N+](=O)[O-])c1.[K]
InChIInChI=1S/C8H9NO5S.K/c1-2-15(12,13)14-8-5-3-4-7(6-8)9(10)11;/h3-6H,2H2,1H3;
InChIKeyQDXUISDTFAODOQ-UHFFFAOYSA-N
XLogP0.94
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) 4-ethoxybenzenesulfonate
CID 51169952
1-methoxy-3-nitrobenzene;sulfuryl dichloride
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(3-nitrophenyl) 3,4-dimethylbenzenesulfonate
CID 26947523
(3-nitrophenyl) 2,6-difluorobenzenesulfonate
CID 30325301
(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(3-nitrophenyl) naphthalene-2-sulfonate
CID 26947503
(3-nitrophenyl) 4-(2-phenylethyl)benzenesulfonate
CID 175521219
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-octoxybenzene
CID 3442932
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
1-nitro-3-(trideuteriomethoxy)benzene
CID 71551223

Frequently Asked Questions

What is the IUPAC name of CID 162317820?
The IUPAC name of CID 162317820 (CID 162317820) is not available.
What is the SMILES notation for CID 162317820?
The canonical SMILES for CID 162317820 is CCS(=O)(=O)Oc1cccc([N+](=O)[O-])c1.[K].
What is the InChIKey of CID 162317820?
The InChIKey is QDXUISDTFAODOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5S.K/c1-2-15(12,13)14-8-5-3-4-7(6-8)9(10)11;/h3-6H,2H2,1H3;.
What are the key properties of CID 162317820?
CID 162317820 has a molecular weight of 270.33 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162317820 is sourced from PubChem (CID 162317820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).