sodium N-(3-ethoxycarbonylphenyl)sulfamate

C9H10NNaO5S — CID 23679809

IUPACsodium N-(3-ethoxycarbonylphenyl)sulfamate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H11NO5S.Na/c1-2-15-9(11)7-4-3-5-8(6-7)10-16(12,13)14;/h3-6,10H,2H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyXEIDMASKFFXIQE-UHFFFAOYSA-M
MW267.24 g/mol
LogP-2.26
Rot. Bonds4

About sodium N-(3-ethoxycarbonylphenyl)sulfamate

sodium N-(3-ethoxycarbonylphenyl)sulfamate (PubChem CID 23679809) has the molecular formula C9H10NNaO5S and a molecular weight of 267.24 g/mol. Its IUPAC name is sodium N-(3-ethoxycarbonylphenyl)sulfamate.

Molecular Properties

Compound Namesodium N-(3-ethoxycarbonylphenyl)sulfamate
PubChem CID23679809
Molecular FormulaC9H10NNaO5S
Molecular Weight267.24 g/mol
Exact Mass267.02
IUPAC Namesodium N-(3-ethoxycarbonylphenyl)sulfamate
SMILESCCOC(=O)c1cccc(NS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C9H11NO5S.Na/c1-2-15-9(11)7-4-3-5-8(6-7)10-16(12,13)14;/h3-6,10H,2H2,1H3,(H,12,13,14);/q;+1/p-1
InChIKeyXEIDMASKFFXIQE-UHFFFAOYSA-M
XLogP-2.26
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]benzoate
CID 19683974
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
ethyl 3-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 8823779
ethyl 3-[(4-fluoro-3-methylphenyl)sulfonylamino]benzoate
CID 100694632
ethyl 3-[(4-cyanophenyl)sulfonylamino]benzoate
CID 8823795
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(2-bromophenyl)sulfonylamino]benzoate
CID 8823790
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
ethyl 3-[3-(trifluoromethylsulfonylamino)phenyl]benzoate
CID 86596855
ethyl 3-[[2-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 5088845
ethyl 4-[(3-ethoxycarbonylphenyl)sulfamoyl]-1-methylpyrrole-2-carboxylate
CID 6623746

Frequently Asked Questions

What is the IUPAC name of sodium N-(3-ethoxycarbonylphenyl)sulfamate?
The IUPAC name of sodium N-(3-ethoxycarbonylphenyl)sulfamate (CID 23679809) is sodium N-(3-ethoxycarbonylphenyl)sulfamate.
What is the SMILES notation for sodium N-(3-ethoxycarbonylphenyl)sulfamate?
The canonical SMILES for sodium N-(3-ethoxycarbonylphenyl)sulfamate is CCOC(=O)c1cccc(NS(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium N-(3-ethoxycarbonylphenyl)sulfamate?
The InChIKey is XEIDMASKFFXIQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO5S.Na/c1-2-15-9(11)7-4-3-5-8(6-7)10-16(12,13)14;/h3-6,10H,2H2,1H3,(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium N-(3-ethoxycarbonylphenyl)sulfamate?
sodium N-(3-ethoxycarbonylphenyl)sulfamate has a molecular weight of 267.24 g/mol, XLogP of -2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3-ethoxycarbonylphenyl)sulfamate is sourced from PubChem (CID 23679809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).