phenoxymethylbenzene;sulfuric acid

C13H14O5S — CID 68982967

IUPACphenoxymethylbenzene;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C13H12O.H2O4S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-5(2,3)4/h1-10H,11H2;(H2,1,2,3,4)
InChIKeyKEOXNKSLFUFORO-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.61
Rot. Bonds3

About phenoxymethylbenzene;sulfuric acid

phenoxymethylbenzene;sulfuric acid (PubChem CID 68982967) has the molecular formula C13H14O5S and a molecular weight of 282.32 g/mol. Its IUPAC name is phenoxymethylbenzene;sulfuric acid.

Molecular Properties

Compound Namephenoxymethylbenzene;sulfuric acid
PubChem CID68982967
Molecular FormulaC13H14O5S
Molecular Weight282.32 g/mol
Exact Mass282.06
IUPAC Namephenoxymethylbenzene;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C13H12O.H2O4S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-5(2,3)4/h1-10H,11H2;(H2,1,2,3,4)
InChIKeyKEOXNKSLFUFORO-UHFFFAOYSA-N
XLogP2.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenylmethoxybenzenesulfonic acid;hydrochloride
CID 174829629
1-(benzenesulfonyl)-4-(phenoxymethyl)benzene
CID 925876
(3-phenylmethoxyphenyl)sulfamic acid
CID 10193116
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
4-phenylmethoxybenzoic acid
CID 68896574
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
2-(2-hydroxyethoxy)ethanol;phenoxymethylbenzene
CID 174311801
(4-phenylmethoxyphenyl) benzenesulfonate
CID 7227856
2-(4-phenylmethoxyphenyl)sulfonylphenol
CID 14178379
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
1,3-bis[[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]methyl]benzene
CID 139826967
benzyl hydrogen sulfate
CID 20818

Frequently Asked Questions

What is the IUPAC name of phenoxymethylbenzene;sulfuric acid?
The IUPAC name of phenoxymethylbenzene;sulfuric acid (CID 68982967) is phenoxymethylbenzene;sulfuric acid.
What is the SMILES notation for phenoxymethylbenzene;sulfuric acid?
The canonical SMILES for phenoxymethylbenzene;sulfuric acid is O=S(=O)(O)O.c1ccc(COc2ccccc2)cc1.
What is the InChIKey of phenoxymethylbenzene;sulfuric acid?
The InChIKey is KEOXNKSLFUFORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.H2O4S/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;1-5(2,3)4/h1-10H,11H2;(H2,1,2,3,4).
What are the key properties of phenoxymethylbenzene;sulfuric acid?
phenoxymethylbenzene;sulfuric acid has a molecular weight of 282.32 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxymethylbenzene;sulfuric acid is sourced from PubChem (CID 68982967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).