sodium N-(3-phenoxyphenyl)sulfamate

C12H10NNaO4S — CID 23683372

IUPACsodium N-(3-phenoxyphenyl)sulfamate
SMILESO=S(=O)([O-])Nc1cccc(Oc2ccccc2)c1.[Na+]
InChIInChI=1S/C12H11NO4S.Na/c14-18(15,16)13-10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;/h1-9,13H,(H,14,15,16);/q;+1/p-1
InChIKeyVGOIJFXLGRZEHB-UHFFFAOYSA-M
MW287.27 g/mol
LogP-0.64
Rot. Bonds4

About sodium N-(3-phenoxyphenyl)sulfamate

sodium N-(3-phenoxyphenyl)sulfamate (PubChem CID 23683372) has the molecular formula C12H10NNaO4S and a molecular weight of 287.27 g/mol. Its IUPAC name is sodium N-(3-phenoxyphenyl)sulfamate.

Molecular Properties

Compound Namesodium N-(3-phenoxyphenyl)sulfamate
PubChem CID23683372
Molecular FormulaC12H10NNaO4S
Molecular Weight287.27 g/mol
Exact Mass287.02
IUPAC Namesodium N-(3-phenoxyphenyl)sulfamate
SMILESO=S(=O)([O-])Nc1cccc(Oc2ccccc2)c1.[Na+]
InChIInChI=1S/C12H11NO4S.Na/c14-18(15,16)13-10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;/h1-9,13H,(H,14,15,16);/q;+1/p-1
InChIKeyVGOIJFXLGRZEHB-UHFFFAOYSA-M
XLogP-0.64
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
(3-phenoxyphenyl) sulfate
CID 59815390
N-[3-(4-methoxyphenoxy)phenyl]methanesulfonamide
CID 22168206
3-[(4-phenoxyphenyl)sulfonylamino]benzoic acid
CID 44669190
4-phenoxy-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3478087
N-methoxy-3-phenoxyaniline
CID 90688975
3-oxo-N-(3-phenoxyphenyl)-4H-1,4-benzoxazine-6-sulfonamide
CID 51335151
N-(3-phenoxyphenyl)oxetan-3-amine
CID 63622920
1-methyl-3-(3-phenoxyphenyl)urea
CID 47127200
2-methyl-2-(methylamino)-N-(3-phenoxyphenyl)propanamide
CID 62845831
sodium 3-(3-phenoxyphenoxy)phenolate
CID 23675667
N-(4-phenylphenyl)sulfamate
CID 101234676

Frequently Asked Questions

What is the IUPAC name of sodium N-(3-phenoxyphenyl)sulfamate?
The IUPAC name of sodium N-(3-phenoxyphenyl)sulfamate (CID 23683372) is sodium N-(3-phenoxyphenyl)sulfamate.
What is the SMILES notation for sodium N-(3-phenoxyphenyl)sulfamate?
The canonical SMILES for sodium N-(3-phenoxyphenyl)sulfamate is O=S(=O)([O-])Nc1cccc(Oc2ccccc2)c1.[Na+].
What is the InChIKey of sodium N-(3-phenoxyphenyl)sulfamate?
The InChIKey is VGOIJFXLGRZEHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO4S.Na/c14-18(15,16)13-10-5-4-8-12(9-10)17-11-6-2-1-3-7-11;/h1-9,13H,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium N-(3-phenoxyphenyl)sulfamate?
sodium N-(3-phenoxyphenyl)sulfamate has a molecular weight of 287.27 g/mol, XLogP of -0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3-phenoxyphenyl)sulfamate is sourced from PubChem (CID 23683372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).