sodium N-(3-methoxy-5-methylphenyl)sulfamate

C8H10NNaO4S — CID 174221299

IUPACsodium N-(3-methoxy-5-methylphenyl)sulfamate
SMILESCOc1cc(C)cc(NS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H11NO4S.Na/c1-6-3-7(9-14(10,11)12)5-8(4-6)13-2;/h3-5,9H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyJCQIXSMJAQEBGW-UHFFFAOYSA-M
MW239.23 g/mol
LogP-2.12
Rot. Bonds3

About sodium N-(3-methoxy-5-methylphenyl)sulfamate

sodium N-(3-methoxy-5-methylphenyl)sulfamate (PubChem CID 174221299) has the molecular formula C8H10NNaO4S and a molecular weight of 239.23 g/mol. Its IUPAC name is sodium N-(3-methoxy-5-methylphenyl)sulfamate.

Molecular Properties

Compound Namesodium N-(3-methoxy-5-methylphenyl)sulfamate
PubChem CID174221299
Molecular FormulaC8H10NNaO4S
Molecular Weight239.23 g/mol
Exact Mass239.02
IUPAC Namesodium N-(3-methoxy-5-methylphenyl)sulfamate
SMILESCOc1cc(C)cc(NS(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C8H11NO4S.Na/c1-6-3-7(9-14(10,11)12)5-8(4-6)13-2;/h3-5,9H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyJCQIXSMJAQEBGW-UHFFFAOYSA-M
XLogP-2.12
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-2.12
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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Frequently Asked Questions

What is the IUPAC name of sodium N-(3-methoxy-5-methylphenyl)sulfamate?
The IUPAC name of sodium N-(3-methoxy-5-methylphenyl)sulfamate (CID 174221299) is sodium N-(3-methoxy-5-methylphenyl)sulfamate.
What is the SMILES notation for sodium N-(3-methoxy-5-methylphenyl)sulfamate?
The canonical SMILES for sodium N-(3-methoxy-5-methylphenyl)sulfamate is COc1cc(C)cc(NS(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium N-(3-methoxy-5-methylphenyl)sulfamate?
The InChIKey is JCQIXSMJAQEBGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11NO4S.Na/c1-6-3-7(9-14(10,11)12)5-8(4-6)13-2;/h3-5,9H,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium N-(3-methoxy-5-methylphenyl)sulfamate?
sodium N-(3-methoxy-5-methylphenyl)sulfamate has a molecular weight of 239.23 g/mol, XLogP of -2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3-methoxy-5-methylphenyl)sulfamate is sourced from PubChem (CID 174221299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).