CID 173197796

C10H13Na3O5S — CID 173197796

IUPAC—
SMILESC=O.CC(C)c1ccc(O[O-])cc1.[Na+].[Na+].[Na+].[O-]S[O-]
InChIInChI=1S/C9H12O2.CH2O.3Na.H2O2S/c1-7(2)8-3-5-9(11-10)6-4-8;1-2;;;;1-3-2/h3-7,10H,1-2H3;1H2;;;;1-2H/q;;3*+1;/p-3
InChIKeyJPOLCTWPFFTEJP-UHFFFAOYSA-K
MW314.25 g/mol
LogP-7.73
Rot. Bonds2

About CID 173197796

CID 173197796 (PubChem CID 173197796) has the molecular formula C10H13Na3O5S and a molecular weight of 314.25 g/mol.

Molecular Properties

Compound NameCID 173197796
PubChem CID173197796
Molecular FormulaC10H13Na3O5S
Molecular Weight314.25 g/mol
Exact Mass314.02
IUPAC Name—
SMILESC=O.CC(C)c1ccc(O[O-])cc1.[Na+].[Na+].[Na+].[O-]S[O-]
InChIInChI=1S/C9H12O2.CH2O.3Na.H2O2S/c1-7(2)8-3-5-9(11-10)6-4-8;1-2;;;;1-3-2/h3-7,10H,1-2H3;1H2;;;;1-2H/q;;3*+1;/p-3
InChIKeyJPOLCTWPFFTEJP-UHFFFAOYSA-K
XLogP-7.73
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-7.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 173197796 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-propan-2-ylphenyl) 2-methylpropanoate
CID 122674718
sodium;hydride;(4-propan-2-ylphenyl) dihydrogen phosphate
CID 174297750
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
CID 57035450
CID 57035450
1-(2,3-dimethylbut-3-en-2-yloxy)-4-propan-2-ylbenzene
CID 123728884
[4-(4-propan-2-ylphenyl)phenyl] 2-methylpropanoate
CID 89484565
(4-propan-2-ylphenyl) carbamate
CID 57008477
methyl-(4-propan-2-ylphenoxy)phosphane
CID 23527570
tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane
CID 141386730
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
1-[4-(4-propan-2-ylphenoxy)phenyl]ethanamine
CID 43109127
1-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
CID 126761972

Frequently Asked Questions

What is the IUPAC name of CID 173197796?
The IUPAC name of CID 173197796 (CID 173197796) is not available.
What is the SMILES notation for CID 173197796?
The canonical SMILES for CID 173197796 is C=O.CC(C)c1ccc(O[O-])cc1.[Na+].[Na+].[Na+].[O-]S[O-].
What is the InChIKey of CID 173197796?
The InChIKey is JPOLCTWPFFTEJP-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H12O2.CH2O.3Na.H2O2S/c1-7(2)8-3-5-9(11-10)6-4-8;1-2;;;;1-3-2/h3-7,10H,1-2H3;1H2;;;;1-2H/q;;3*+1;/p-3.
What are the key properties of CID 173197796?
CID 173197796 has a molecular weight of 314.25 g/mol, XLogP of -7.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173197796 is sourced from PubChem (CID 173197796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).