sodium 6-(2-methoxyanilino)hexane-1-sulfonate

C13H20NNaO4S — CID 23692010

IUPACsodium 6-(2-methoxyanilino)hexane-1-sulfonate
SMILESCOc1ccccc1NCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H21NO4S.Na/c1-18-13-9-5-4-8-12(13)14-10-6-2-3-7-11-19(15,16)17;/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyDWVWTAGGMVMWDL-UHFFFAOYSA-M
MW309.36 g/mol
LogP-0.78
Rot. Bonds9

About sodium 6-(2-methoxyanilino)hexane-1-sulfonate

sodium 6-(2-methoxyanilino)hexane-1-sulfonate (PubChem CID 23692010) has the molecular formula C13H20NNaO4S and a molecular weight of 309.36 g/mol. Its IUPAC name is sodium 6-(2-methoxyanilino)hexane-1-sulfonate.

Molecular Properties

Compound Namesodium 6-(2-methoxyanilino)hexane-1-sulfonate
PubChem CID23692010
Molecular FormulaC13H20NNaO4S
Molecular Weight309.36 g/mol
Exact Mass309.10
IUPAC Namesodium 6-(2-methoxyanilino)hexane-1-sulfonate
SMILESCOc1ccccc1NCCCCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H21NO4S.Na/c1-18-13-9-5-4-8-12(13)14-10-6-2-3-7-11-19(15,16)17;/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,15,16,17);/q;+1/p-1
InChIKeyDWVWTAGGMVMWDL-UHFFFAOYSA-M
XLogP-0.78
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-methoxy-N-(3-methylsulfanylpropyl)aniline
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N-(3-ethoxypropyl)-2-methoxyaniline
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3-(2-ethyl-3-methoxyanilino)propane-1-sulfonic acid
CID 87965707
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
N-[4-(2,4-dichlorophenoxy)butyl]-2-methoxyaniline
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2-(2-methoxyanilino)benzenesulfonic acid
CID 54523549
N'-(2-methoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
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2-ethoxy-N-nonylaniline
CID 43129179

Frequently Asked Questions

What is the IUPAC name of sodium 6-(2-methoxyanilino)hexane-1-sulfonate?
The IUPAC name of sodium 6-(2-methoxyanilino)hexane-1-sulfonate (CID 23692010) is sodium 6-(2-methoxyanilino)hexane-1-sulfonate.
What is the SMILES notation for sodium 6-(2-methoxyanilino)hexane-1-sulfonate?
The canonical SMILES for sodium 6-(2-methoxyanilino)hexane-1-sulfonate is COc1ccccc1NCCCCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 6-(2-methoxyanilino)hexane-1-sulfonate?
The InChIKey is DWVWTAGGMVMWDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21NO4S.Na/c1-18-13-9-5-4-8-12(13)14-10-6-2-3-7-11-19(15,16)17;/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 6-(2-methoxyanilino)hexane-1-sulfonate?
sodium 6-(2-methoxyanilino)hexane-1-sulfonate has a molecular weight of 309.36 g/mol, XLogP of -0.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(2-methoxyanilino)hexane-1-sulfonate is sourced from PubChem (CID 23692010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).