CID 158339073

C13H13NNaO3S — CID 158339073

IUPAC—
SMILESNc1ccc(S(=O)(=O)OCc2ccccc2)cc1.[Na]
InChIInChI=1S/C13H13NO3S.Na/c14-12-6-8-13(9-7-12)18(15,16)17-10-11-4-2-1-3-5-11;/h1-9H,10,14H2;
InChIKeyGQYBSWBIDNQNHZ-UHFFFAOYSA-N
MW286.31 g/mol
LogP1.79
Rot. Bonds4

About CID 158339073

CID 158339073 (PubChem CID 158339073) has the molecular formula C13H13NNaO3S and a molecular weight of 286.31 g/mol.

Molecular Properties

Compound NameCID 158339073
PubChem CID158339073
Molecular FormulaC13H13NNaO3S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Name—
SMILESNc1ccc(S(=O)(=O)OCc2ccccc2)cc1.[Na]
InChIInChI=1S/C13H13NO3S.Na/c14-12-6-8-13(9-7-12)18(15,16)17-10-11-4-2-1-3-5-11;/h1-9H,10,14H2;
InChIKeyGQYBSWBIDNQNHZ-UHFFFAOYSA-N
XLogP1.79
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
[2-(phenylmethoxymethyl)phenyl]methyl benzenesulfonate
CID 91262778
4-(phenylmethoxymethyl)aniline
CID 11701294
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
benzyl hydrogen sulfate
CID 20818
benzyl 9,10-diethoxyanthracene-2-sulfonate
CID 141170451
4-phenylmethoxyaniline
CID 159966727
benzyl (2S)-2-amino-3-(4-methylphenyl)sulfonyloxypropanoate
CID 137363706
benzyl 2-[1-(4-aminophenyl)sulfonylpiperidin-4-yl]acetate
CID 153039724
fluoro-oxo-phenylmethoxy-sulfanylidene-λ6-sulfane
CID 141038856
benzyl methanesulfonate;formaldehyde
CID 175233269

Frequently Asked Questions

What is the IUPAC name of CID 158339073?
The IUPAC name of CID 158339073 (CID 158339073) is not available.
What is the SMILES notation for CID 158339073?
The canonical SMILES for CID 158339073 is Nc1ccc(S(=O)(=O)OCc2ccccc2)cc1.[Na].
What is the InChIKey of CID 158339073?
The InChIKey is GQYBSWBIDNQNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S.Na/c14-12-6-8-13(9-7-12)18(15,16)17-10-11-4-2-1-3-5-11;/h1-9H,10,14H2;.
What are the key properties of CID 158339073?
CID 158339073 has a molecular weight of 286.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158339073 is sourced from PubChem (CID 158339073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).