ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate

C14H18O6S — CID 87696257

IUPACethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1cccc2ccccc12.OCCO
InChIInChI=1S/C12H12O4S.C2H6O2/c13-17(14,15)16-9-8-11-6-3-5-10-4-1-2-7-12(10)11;3-1-2-4/h1-7H,8-9H2,(H,13,14,15);3-4H,1-2H2
InChIKeyVGRDRALUOAQNNI-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.17
Rot. Bonds5

About ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate

ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate (PubChem CID 87696257) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate.

Molecular Properties

Compound Nameethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
PubChem CID87696257
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Nameethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCc1cccc2ccccc12.OCCO
InChIInChI=1S/C12H12O4S.C2H6O2/c13-17(14,15)16-9-8-11-6-3-5-10-4-1-2-7-12(10)11;3-1-2-4/h1-7H,8-9H2,(H,13,14,15);3-4H,1-2H2
InChIKeyVGRDRALUOAQNNI-UHFFFAOYSA-N
XLogP1.17
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
2-naphthalen-1-ylethanol;2-naphthalen-1-ylethyl acetate
CID 158105320
ethane;2-naphthalen-1-ylethanol
CID 145119048
3-naphthalen-1-ylpropan-1-ol
CID 14711518
2-(2-nitrophenyl)ethyl hydrogen sulfate
CID 87721452
2-naphthalen-1-ylethyl acetate
CID 592920
hydroxy-(naphthalen-1-ylmethoxy)-oxo-sulfanylidene-λ6-sulfane
CID 56625177
1-pentylnaphthalene;sulfuric acid
CID 172842201
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077
sodium 2-benzo[a]anthracen-7-ylethyl hydrogen sulfate
CID 21125334
5-naphthalen-1-ylpentyl methanesulfonate
CID 19955547
1-nonylnaphthalene;sulfuric acid
CID 172712573

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate?
The IUPAC name of ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate (CID 87696257) is ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate.
What is the SMILES notation for ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate?
The canonical SMILES for ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate is O=S(=O)(O)OCCc1cccc2ccccc12.OCCO.
What is the InChIKey of ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate?
The InChIKey is VGRDRALUOAQNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4S.C2H6O2/c13-17(14,15)16-9-8-11-6-3-5-10-4-1-2-7-12(10)11;3-1-2-4/h1-7H,8-9H2,(H,13,14,15);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate?
ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate has a molecular weight of 314.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate is sourced from PubChem (CID 87696257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).