sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate

C18H17NaO10S2 — CID 87720985

IUPACsodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Oc2c(C)cc(S(=O)(=O)[O-])cc2C)c1.[Na+]
InChIInChI=1S/C18H18O10S2.Na/c1-10-5-14(29(21,22)23)6-11(2)16(10)28-30(24,25)15-8-12(17(19)26-3)7-13(9-15)18(20)27-4;/h5-9H,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyCJKKRYNRJSKPHB-UHFFFAOYSA-M
MW480.45 g/mol
LogP-1.45
Rot. Bonds6

About sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate

sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate (PubChem CID 87720985) has the molecular formula C18H17NaO10S2 and a molecular weight of 480.45 g/mol. Its IUPAC name is sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
PubChem CID87720985
Molecular FormulaC18H17NaO10S2
Molecular Weight480.45 g/mol
Exact Mass480.02
IUPAC Namesodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Oc2c(C)cc(S(=O)(=O)[O-])cc2C)c1.[Na+]
InChIInChI=1S/C18H18O10S2.Na/c1-10-5-14(29(21,22)23)6-11(2)16(10)28-30(24,25)15-8-12(17(19)26-3)7-13(9-15)18(20)27-4;/h5-9H,1-4H3,(H,21,22,23);/q;+1/p-1
InChIKeyCJKKRYNRJSKPHB-UHFFFAOYSA-M
XLogP-1.45
TPSA153.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.45
LogP ≤ 5-1.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
sodium;methane;4-(3-methoxycarbonyl-5-propoxycarbonylphenyl)sulfonyloxybenzenesulfonate
CID 158872572
lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
CID 174447252
3-methoxycarbonyl-5-methoxysulfonylbenzoic acid
CID 57200844
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
CID 31701916
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
3,5-bis(methoxycarbonyl)benzenesulfonate;tributyl(dodecyl)phosphanium
CID 160710633
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
CID 23674132
sodium 3-methoxycarbonyl-5-[2-[methyl(propanoyl)amino]ethoxycarbonyl]benzenesulfonate
CID 162339250
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942
3-[2-(4-methoxycarbonylphenyl)-2-oxoethoxy]carbonyl-5-propanoylbenzenesulfonate
CID 59655655

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate?
The IUPAC name of sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate (CID 87720985) is sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate.
What is the SMILES notation for sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate?
The canonical SMILES for sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)Oc2c(C)cc(S(=O)(=O)[O-])cc2C)c1.[Na+].
What is the InChIKey of sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate?
The InChIKey is CJKKRYNRJSKPHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18O10S2.Na/c1-10-5-14(29(21,22)23)6-11(2)16(10)28-30(24,25)15-8-12(17(19)26-3)7-13(9-15)18(20)27-4;/h5-9H,1-4H3,(H,21,22,23);/q;+1/p-1.
What are the key properties of sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate?
sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate has a molecular weight of 480.45 g/mol, XLogP of -1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3,5-bis(methoxycarbonyl)phenyl]sulfonyloxy-3,5-dimethylbenzenesulfonate is sourced from PubChem (CID 87720985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).