sodium naphthalen-1-ylmethyl hydrogen sulfate

C11H10NaO4S+ — CID 23620056

IUPACsodium naphthalen-1-ylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1cccc2ccccc12.[Na+]
InChIInChI=1S/C11H10O4S.Na/c12-16(13,14)15-8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,12,13,14);/q;+1
InChIKeyLSWXKVJDWGVUBL-UHFFFAOYSA-N
MW261.25 g/mol
LogP-0.84
Rot. Bonds3

About sodium naphthalen-1-ylmethyl hydrogen sulfate

sodium naphthalen-1-ylmethyl hydrogen sulfate (PubChem CID 23620056) has the molecular formula C11H10NaO4S+ and a molecular weight of 261.25 g/mol. Its IUPAC name is sodium naphthalen-1-ylmethyl hydrogen sulfate.

Molecular Properties

Compound Namesodium naphthalen-1-ylmethyl hydrogen sulfate
PubChem CID23620056
Molecular FormulaC11H10NaO4S+
Molecular Weight261.25 g/mol
Exact Mass261.02
IUPAC Namesodium naphthalen-1-ylmethyl hydrogen sulfate
SMILESO=S(=O)(O)OCc1cccc2ccccc12.[Na+]
InChIInChI=1S/C11H10O4S.Na/c12-16(13,14)15-8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,12,13,14);/q;+1
InChIKeyLSWXKVJDWGVUBL-UHFFFAOYSA-N
XLogP-0.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hydroxy-(naphthalen-1-ylmethoxy)-oxo-sulfanylidene-λ6-sulfane
CID 56625177
ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
CID 87696257
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077
1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid
CID 59344324
naphthalen-1-ylmethyl propanoate
CID 13262702
3-(naphthalen-1-ylmethoxy)-3-oxopropanoic acid
CID 19783487
benzyl hydrogen sulfate
CID 20818
naphthalen-1-ylmethyl N-ethylcarbamate
CID 139990746
formaldehyde;1-prop-2-enylnaphthalene;sulfuric acid
CID 70221186
sodium;1-ethylnaphthalene;hydride
CID 174300793
sodium;hydride;1-nonylnaphthalene;sulfuric acid
CID 173181900
naphthalen-1-ylmethyl 3-phenylprop-2-ynoate
CID 14782739

Frequently Asked Questions

What is the IUPAC name of sodium naphthalen-1-ylmethyl hydrogen sulfate?
The IUPAC name of sodium naphthalen-1-ylmethyl hydrogen sulfate (CID 23620056) is sodium naphthalen-1-ylmethyl hydrogen sulfate.
What is the SMILES notation for sodium naphthalen-1-ylmethyl hydrogen sulfate?
The canonical SMILES for sodium naphthalen-1-ylmethyl hydrogen sulfate is O=S(=O)(O)OCc1cccc2ccccc12.[Na+].
What is the InChIKey of sodium naphthalen-1-ylmethyl hydrogen sulfate?
The InChIKey is LSWXKVJDWGVUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4S.Na/c12-16(13,14)15-8-10-6-3-5-9-4-1-2-7-11(9)10;/h1-7H,8H2,(H,12,13,14);/q;+1.
What are the key properties of sodium naphthalen-1-ylmethyl hydrogen sulfate?
sodium naphthalen-1-ylmethyl hydrogen sulfate has a molecular weight of 261.25 g/mol, XLogP of -0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium naphthalen-1-ylmethyl hydrogen sulfate is sourced from PubChem (CID 23620056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).