sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene

C16H18NaO3PS — CID 101310875

IUPACsodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene
SMILESCc1cccc(O[P+]([O-])([S-])Oc2cccc(C)c2C)c1C.[Na+]
InChIInChI=1S/C16H19O3PS.Na/c1-11-7-5-9-15(13(11)3)18-20(17,21)19-16-10-6-8-12(2)14(16)4;/h5-10H,1-4H3,(H,17,21);/q;+1/p-1
InChIKeyDMAAYCPYFNIROG-UHFFFAOYSA-M
MW344.35 g/mol
LogP0.97
Rot. Bonds4

About sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene

sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene (PubChem CID 101310875) has the molecular formula C16H18NaO3PS and a molecular weight of 344.35 g/mol. Its IUPAC name is sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene.

Molecular Properties

Compound Namesodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene
PubChem CID101310875
Molecular FormulaC16H18NaO3PS
Molecular Weight344.35 g/mol
Exact Mass344.06
IUPAC Namesodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene
SMILESCc1cccc(O[P+]([O-])([S-])Oc2cccc(C)c2C)c1C.[Na+]
InChIInChI=1S/C16H19O3PS.Na/c1-11-7-5-9-15(13(11)3)18-20(17,21)19-16-10-6-8-12(2)14(16)4;/h5-10H,1-4H3,(H,17,21);/q;+1/p-1
InChIKeyDMAAYCPYFNIROG-UHFFFAOYSA-M
XLogP0.97
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-pentan-3-yloxybenzene
CID 103432359
1-(2,3-dimethylphenoxy)propan-1-amine
CID 21429261
2-(2,3-dimethylphenoxy)propan-1-amine
CID 22688786
(2S)-2-(2,3-dimethylphenoxy)propanoyl chloride
CID 51663755
2-(2,3-dimethylphenoxy)-3-methyl-1-phenylbutan-1-amine
CID 43098227
bis(2,3-dimethylphenyl) carbonate
CID 23435013
1-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
CID 4198790
bis(bis(2,6-dimethylphenoxy)-disulfidophosphanium);palladium
CID 6395773
3-(2,3-dimethylphenoxy)pentan-1-amine
CID 43368078
2-(2,3-dimethylphenoxy)pentan-1-amine
CID 83045210
ethane;1,2,3-trimethylbenzene
CID 54068667
benzene;1,2,3-trimethylbenzene
CID 159605245

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene?
The IUPAC name of sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene (CID 101310875) is sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene.
What is the SMILES notation for sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene?
The canonical SMILES for sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene is Cc1cccc(O[P+]([O-])([S-])Oc2cccc(C)c2C)c1C.[Na+].
What is the InChIKey of sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene?
The InChIKey is DMAAYCPYFNIROG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19O3PS.Na/c1-11-7-5-9-15(13(11)3)18-20(17,21)19-16-10-6-8-12(2)14(16)4;/h5-10H,1-4H3,(H,17,21);/q;+1/p-1.
What are the key properties of sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene?
sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene has a molecular weight of 344.35 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(2,3-dimethylphenoxy)-oxido-sulfidophosphaniumyl]oxy-2,3-dimethylbenzene is sourced from PubChem (CID 101310875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).