sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate

C10H10NNaO7S — CID 23674132

IUPACsodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
SMILESCOC(=O)c1cc(NS(=O)(=O)[O-])cc(C(=O)OC)c1.[Na+]
InChIInChI=1S/C10H11NO7S.Na/c1-17-9(12)6-3-7(10(13)18-2)5-8(4-6)11-19(14,15)16;/h3-5,11H,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyGGCYJGYHYGDNHR-UHFFFAOYSA-M
MW311.25 g/mol
LogP-2.86
Rot. Bonds4

About sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate

sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate (PubChem CID 23674132) has the molecular formula C10H10NNaO7S and a molecular weight of 311.25 g/mol. Its IUPAC name is sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate.

Molecular Properties

Compound Namesodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
PubChem CID23674132
Molecular FormulaC10H10NNaO7S
Molecular Weight311.25 g/mol
Exact Mass311.01
IUPAC Namesodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate
SMILESCOC(=O)c1cc(NS(=O)(=O)[O-])cc(C(=O)OC)c1.[Na+]
InChIInChI=1S/C10H11NO7S.Na/c1-17-9(12)6-3-7(10(13)18-2)5-8(4-6)11-19(14,15)16;/h3-5,11H,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyGGCYJGYHYGDNHR-UHFFFAOYSA-M
XLogP-2.86
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-(bromomethylsulfonylamino)benzene-1,3-dicarboxylate
CID 83084846
dimethyl 5-[(4-fluorophenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 1050459
dimethyl 5-[(3,4-dimethylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22774942
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
sodium N-(3-ethoxycarbonylphenyl)sulfamate
CID 23679809
dimethyl 5-(hydroxymethylamino)benzene-1,3-dicarboxylate
CID 58723142
dimethyl 5-(naphthalen-1-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 4685658
dimethyl 5-(dimethylsulfamoylmethylamino)benzene-1,3-dicarboxylate
CID 170993543
tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
CID 173010443
3,5-bis(methoxycarbonyl)benzenesulfonate;butylphosphanium
CID 22366904
lithium 3-methoxycarbonyl-5-methoxysulfonylbenzoate
CID 174447252
dimethyl 5-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonylamino]benzene-1,3-dicarboxylate
CID 131842012

Frequently Asked Questions

What is the IUPAC name of sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate?
The IUPAC name of sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate (CID 23674132) is sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate.
What is the SMILES notation for sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate?
The canonical SMILES for sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate is COC(=O)c1cc(NS(=O)(=O)[O-])cc(C(=O)OC)c1.[Na+].
What is the InChIKey of sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate?
The InChIKey is GGCYJGYHYGDNHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO7S.Na/c1-17-9(12)6-3-7(10(13)18-2)5-8(4-6)11-19(14,15)16;/h3-5,11H,1-2H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate?
sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate has a molecular weight of 311.25 g/mol, XLogP of -2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[3,5-bis(methoxycarbonyl)phenyl]sulfamate is sourced from PubChem (CID 23674132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).