sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate

C13H17NaO6S — CID 23683539

IUPACsodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate
SMILESCc1ccc(C2OCC(C)(COS(=O)(=O)[O-])CO2)cc1.[Na+]
InChIInChI=1S/C13H18O6S.Na/c1-10-3-5-11(6-4-10)12-17-7-13(2,8-18-12)9-19-20(14,15)16;/h3-6,12H,7-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyVBCQOBLTYVTOPZ-UHFFFAOYSA-M
MW324.33 g/mol
LogP-1.47
Rot. Bonds4

About sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate

sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate (PubChem CID 23683539) has the molecular formula C13H17NaO6S and a molecular weight of 324.33 g/mol. Its IUPAC name is sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate.

Molecular Properties

Compound Namesodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate
PubChem CID23683539
Molecular FormulaC13H17NaO6S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC Namesodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate
SMILESCc1ccc(C2OCC(C)(COS(=O)(=O)[O-])CO2)cc1.[Na+]
InChIInChI=1S/C13H18O6S.Na/c1-10-3-5-11(6-4-10)12-17-7-13(2,8-18-12)9-19-20(14,15)16;/h3-6,12H,7-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyVBCQOBLTYVTOPZ-UHFFFAOYSA-M
XLogP-1.47
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone
CID 13103206
5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
CID 139546677
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
(4R)-2-(4-methoxyphenyl)-4-methyl-4-[(2R,3R)-3-[(4-methylphenyl)sulfonylmethyl]oxiran-2-yl]-1,3-dioxolane
CID 24808667
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
8-(4-methylphenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
CID 1216099
2-(4-chlorophenyl)-5-methyl-5-nitro-1,3-dioxane
CID 23884
2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-dioxolane
CID 19989572
6-oxaspiro[3.4]octan-7-ylmethyl 4-methylbenzenesulfonate
CID 164605278

Frequently Asked Questions

What is the IUPAC name of sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate?
The IUPAC name of sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate (CID 23683539) is sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate.
What is the SMILES notation for sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate?
The canonical SMILES for sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate is Cc1ccc(C2OCC(C)(COS(=O)(=O)[O-])CO2)cc1.[Na+].
What is the InChIKey of sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate?
The InChIKey is VBCQOBLTYVTOPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O6S.Na/c1-10-3-5-11(6-4-10)12-17-7-13(2,8-18-12)9-19-20(14,15)16;/h3-6,12H,7-9H2,1-2H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate?
sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate has a molecular weight of 324.33 g/mol, XLogP of -1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]methyl sulfate is sourced from PubChem (CID 23683539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).