disodium;phenylmethoxymethylbenzene;sulfate

C14H14Na2O5S — CID 70513406

IUPACdisodium;phenylmethoxymethylbenzene;sulfate
SMILESO=S(=O)([O-])[O-].[Na+].[Na+].c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.2Na.H2O4S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;;;1-5(2,3)4/h1-10H,11-12H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyZYEPVKZZUDTFRI-UHFFFAOYSA-L
MW340.31 g/mol
LogP-3.93
Rot. Bonds4

About disodium;phenylmethoxymethylbenzene;sulfate

disodium;phenylmethoxymethylbenzene;sulfate (PubChem CID 70513406) has the molecular formula C14H14Na2O5S and a molecular weight of 340.31 g/mol. Its IUPAC name is disodium;phenylmethoxymethylbenzene;sulfate.

Molecular Properties

Compound Namedisodium;phenylmethoxymethylbenzene;sulfate
PubChem CID70513406
Molecular FormulaC14H14Na2O5S
Molecular Weight340.31 g/mol
Exact Mass340.04
IUPAC Namedisodium;phenylmethoxymethylbenzene;sulfate
SMILESO=S(=O)([O-])[O-].[Na+].[Na+].c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C14H14O.2Na.H2O4S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;;;1-5(2,3)4/h1-10H,11-12H2;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyZYEPVKZZUDTFRI-UHFFFAOYSA-L
XLogP-3.93
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

CID 66734377
CID 66734377
4-(phenylmethoxymethyl)benzenesulfonyl chloride
CID 11066402
sodium 4-phenylmethoxybutane-1-sulfonate
CID 87669395
ethane;phenylmethoxymethylbenzene
CID 90943549
dichloromethane;phenylmethoxymethylbenzene
CID 174530379
4-phenylmethoxybutane-1-sulfonate
CID 59763065
acetic acid;phenylmethoxymethylbenzene
CID 175214238
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
methylsulfonylmethoxymethylbenzene
CID 118027529
dimethyltin;phenylmethoxymethylbenzene
CID 87392963
N-methylmethanamine;phenylmethoxymethylbenzene
CID 70181699
[4-(phenylmethoxymethyl)phenyl] trifluoromethanesulfonate
CID 122380140

Frequently Asked Questions

What is the IUPAC name of disodium;phenylmethoxymethylbenzene;sulfate?
The IUPAC name of disodium;phenylmethoxymethylbenzene;sulfate (CID 70513406) is disodium;phenylmethoxymethylbenzene;sulfate.
What is the SMILES notation for disodium;phenylmethoxymethylbenzene;sulfate?
The canonical SMILES for disodium;phenylmethoxymethylbenzene;sulfate is O=S(=O)([O-])[O-].[Na+].[Na+].c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of disodium;phenylmethoxymethylbenzene;sulfate?
The InChIKey is ZYEPVKZZUDTFRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14O.2Na.H2O4S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;;;1-5(2,3)4/h1-10H,11-12H2;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of disodium;phenylmethoxymethylbenzene;sulfate?
disodium;phenylmethoxymethylbenzene;sulfate has a molecular weight of 340.31 g/mol, XLogP of -3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;phenylmethoxymethylbenzene;sulfate is sourced from PubChem (CID 70513406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).