[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate

C13H16O4S2 — CID 134929077

IUPAC[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
SMILESCS(C)(Cc1cccc2ccccc12)OS(=O)(=O)O
InChIInChI=1S/C13H16O4S2/c1-18(2,17-19(14,15)16)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,14,15,16)
InChIKeyCFGWIXPVPJXSSE-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.14
Rot. Bonds4

About [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate

[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate (PubChem CID 134929077) has the molecular formula C13H16O4S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate.

Molecular Properties

Compound Name[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
PubChem CID134929077
Molecular FormulaC13H16O4S2
Molecular Weight300.40 g/mol
Exact Mass300.05
IUPAC Name[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
SMILESCS(C)(Cc1cccc2ccccc12)OS(=O)(=O)O
InChIInChI=1S/C13H16O4S2/c1-18(2,17-19(14,15)16)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,14,15,16)
InChIKeyCFGWIXPVPJXSSE-UHFFFAOYSA-N
XLogP3.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.14
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

sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
4-(naphthalen-1-ylmethylsulfonyl)butan-2-one
CID 83970878
4-(naphthalen-1-ylmethylsulfonyl)butan-1-ol
CID 167770478
hydroxy-(naphthalen-1-ylmethoxy)-oxo-sulfanylidene-λ6-sulfane
CID 56625177
ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
CID 87696257
2-(naphthalen-1-ylmethylsulfonyl)propanoic acid
CID 24690694
5-methylsulfonyl-1-naphthalen-1-ylpentan-2-one
CID 105084239
1-pentylnaphthalene;sulfuric acid
CID 172842201
(6-methylnaphthalen-1-yl)methanesulfonic acid
CID 142857343
1-nonylnaphthalene;sulfuric acid
CID 154996092
2-[naphthalen-1-ylmethyl(2-sulfoethyl)amino]ethanesulfonic acid
CID 102280055
1-nonylnaphthalene;sulfuric acid
CID 172712573

Frequently Asked Questions

What is the IUPAC name of [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate?
The IUPAC name of [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate (CID 134929077) is [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate.
What is the SMILES notation for [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate?
The canonical SMILES for [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate is CS(C)(Cc1cccc2ccccc12)OS(=O)(=O)O.
What is the InChIKey of [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate?
The InChIKey is CFGWIXPVPJXSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S2/c1-18(2,17-19(14,15)16)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,14,15,16).
What are the key properties of [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate?
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate has a molecular weight of 300.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate is sourced from PubChem (CID 134929077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).