sodium;1-phenylethylbenzene;sulfuric acid

C14H15NaO4S — CID 175416175

IUPACsodium;1-phenylethylbenzene;sulfuric acid
SMILESC[C-](c1ccccc1)c1ccccc1.O=S(=O)(O)O.[Na+]
InChIInChI=1S/C14H13.Na.H2O4S/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;;1-5(2,3)4/h2-11H,1H3;;(H2,1,2,3,4)/q-1;+1;
InChIKeySTWDSZJZGYQDMN-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.03
Rot. Bonds2

About sodium;1-phenylethylbenzene;sulfuric acid

sodium;1-phenylethylbenzene;sulfuric acid (PubChem CID 175416175) has the molecular formula C14H15NaO4S and a molecular weight of 302.33 g/mol. Its IUPAC name is sodium;1-phenylethylbenzene;sulfuric acid.

Molecular Properties

Compound Namesodium;1-phenylethylbenzene;sulfuric acid
PubChem CID175416175
Molecular FormulaC14H15NaO4S
Molecular Weight302.33 g/mol
Exact Mass302.06
IUPAC Namesodium;1-phenylethylbenzene;sulfuric acid
SMILESC[C-](c1ccccc1)c1ccccc1.O=S(=O)(O)O.[Na+]
InChIInChI=1S/C14H13.Na.H2O4S/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;;1-5(2,3)4/h2-11H,1H3;;(H2,1,2,3,4)/q-1;+1;
InChIKeySTWDSZJZGYQDMN-UHFFFAOYSA-N
XLogP0.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 59887393
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CID 174805286
benzene;sulfuric acid
CID 19962519
benzene;sulfuric acid
CID 160829970
lithium 1-(benzenesulfonyl)ethylbenzene
CID 11470743
naphthalene;sulfuric acid
CID 69493753
iodobenzene;sulfuric acid
CID 174810699
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
2-phenylpropanoic acid;rubidium(1+)
CID 173488254

Frequently Asked Questions

What is the IUPAC name of sodium;1-phenylethylbenzene;sulfuric acid?
The IUPAC name of sodium;1-phenylethylbenzene;sulfuric acid (CID 175416175) is sodium;1-phenylethylbenzene;sulfuric acid.
What is the SMILES notation for sodium;1-phenylethylbenzene;sulfuric acid?
The canonical SMILES for sodium;1-phenylethylbenzene;sulfuric acid is C[C-](c1ccccc1)c1ccccc1.O=S(=O)(O)O.[Na+].
What is the InChIKey of sodium;1-phenylethylbenzene;sulfuric acid?
The InChIKey is STWDSZJZGYQDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13.Na.H2O4S/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14;;1-5(2,3)4/h2-11H,1H3;;(H2,1,2,3,4)/q-1;+1;.
What are the key properties of sodium;1-phenylethylbenzene;sulfuric acid?
sodium;1-phenylethylbenzene;sulfuric acid has a molecular weight of 302.33 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-phenylethylbenzene;sulfuric acid is sourced from PubChem (CID 175416175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).