sodium (4-propylphenyl)iminosulfamic acid

C9H12N2NaO3S+ — CID 158754517

IUPACsodium (4-propylphenyl)iminosulfamic acid
SMILESCCCc1ccc(/N=N/S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C9H12N2O3S.Na/c1-2-3-8-4-6-9(7-5-8)10-11-15(12,13)14;/h4-7H,2-3H2,1H3,(H,12,13,14);/q;+1/b11-10+;
InChIKeyLPKFDHAHQDCICS-ASTDGNLGSA-N
MW251.26 g/mol
LogP-0.47
Rot. Bonds4

About sodium (4-propylphenyl)iminosulfamic acid

sodium (4-propylphenyl)iminosulfamic acid (PubChem CID 158754517) has the molecular formula C9H12N2NaO3S+ and a molecular weight of 251.26 g/mol. Its IUPAC name is sodium (4-propylphenyl)iminosulfamic acid.

Molecular Properties

Compound Namesodium (4-propylphenyl)iminosulfamic acid
PubChem CID158754517
Molecular FormulaC9H12N2NaO3S+
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Namesodium (4-propylphenyl)iminosulfamic acid
SMILESCCCc1ccc(/N=N/S(=O)(=O)O)cc1.[Na+]
InChIInChI=1S/C9H12N2O3S.Na/c1-2-3-8-4-6-9(7-5-8)10-11-15(12,13)14;/h4-7H,2-3H2,1H3,(H,12,13,14);/q;+1/b11-10+;
InChIKeyLPKFDHAHQDCICS-ASTDGNLGSA-N
XLogP-0.47
TPSA79.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-propylpyridin-1-ium;methanesulfonic acid
CID 175583493
bis(4-decylphenyl)diazene
CID 71359462
4-[[4-(4-propylphenoxy)phenyl]diazenyl]aniline
CID 129086495
1-[4-[[4-[(4-butylphenyl)diazenyl]phenyl]diazenyl]phenyl]propan-2-one
CID 159970990
cadmium(2+);bis(4-propylbenzoate)
CID 101299923
1-propyl-4-[(4-propylphenyl)methyl]benzene
CID 4064340
2-methylsulfonyl-5-propylphenol
CID 174640128
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
4-[(4-dodecylphenyl)diazenyl]phenol
CID 135625479
N-iodo-4-propylbenzenesulfonamide
CID 143564822
N-[2-(4-propylphenyl)ethyl]methanesulfonamide
CID 110787811
1-tert-butylsulfonyl-4-propylbenzene
CID 20680785

Frequently Asked Questions

What is the IUPAC name of sodium (4-propylphenyl)iminosulfamic acid?
The IUPAC name of sodium (4-propylphenyl)iminosulfamic acid (CID 158754517) is sodium (4-propylphenyl)iminosulfamic acid.
What is the SMILES notation for sodium (4-propylphenyl)iminosulfamic acid?
The canonical SMILES for sodium (4-propylphenyl)iminosulfamic acid is CCCc1ccc(/N=N/S(=O)(=O)O)cc1.[Na+].
What is the InChIKey of sodium (4-propylphenyl)iminosulfamic acid?
The InChIKey is LPKFDHAHQDCICS-ASTDGNLGSA-N. The full InChI is InChI=1S/C9H12N2O3S.Na/c1-2-3-8-4-6-9(7-5-8)10-11-15(12,13)14;/h4-7H,2-3H2,1H3,(H,12,13,14);/q;+1/b11-10+;.
What are the key properties of sodium (4-propylphenyl)iminosulfamic acid?
sodium (4-propylphenyl)iminosulfamic acid has a molecular weight of 251.26 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-propylphenyl)iminosulfamic acid is sourced from PubChem (CID 158754517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).