sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate

C10H14NNaO4S — CID 23689673

IUPACsodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate
SMILESCc1ccccc1NCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-8-4-2-3-5-10(8)11-6-9(12)7-16(13,14)15;/h2-5,9,11-12H,6-7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyRJOPQYNGMBCKNX-UHFFFAOYSA-M
MW267.28 g/mol
LogP-2.68
Rot. Bonds5

About sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate

sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate (PubChem CID 23689673) has the molecular formula C10H14NNaO4S and a molecular weight of 267.28 g/mol. Its IUPAC name is sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate
PubChem CID23689673
Molecular FormulaC10H14NNaO4S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Namesodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate
SMILESCc1ccccc1NCC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-8-4-2-3-5-10(8)11-6-9(12)7-16(13,14)15;/h2-5,9,11-12H,6-7H2,1H3,(H,13,14,15);/q;+1/p-1
InChIKeyRJOPQYNGMBCKNX-UHFFFAOYSA-M
XLogP-2.68
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-2.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methylanilino)methanesulfonate
CID 5093155
1-[(4-chlorophenyl)methoxy]-3-(2-methylanilino)propan-2-ol
CID 60900159
3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175516372
1-(2-methylanilino)-3-(1-phenylethoxy)propan-2-ol
CID 60902275
N-(2-ethylbutyl)-2-methylaniline
CID 29290197
2-(2-methylanilino)-1-(2,4,6-trimethylphenyl)ethanol
CID 82123675
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione
CID 175538718
4-(2-methylanilino)butan-2-ol
CID 112693026
1-N-(2-methylphenyl)butane-1,2-diamine
CID 19374458
1-(2,4-dichlorophenoxy)-3-(2-methylanilino)propan-2-ol
CID 60899964
sodium 3-(N-ethylanilino)-2-hydroxypropane-1-sulfonate
CID 24802127

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate (CID 23689673) is sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate is Cc1ccccc1NCC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate?
The InChIKey is RJOPQYNGMBCKNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO4S.Na/c1-8-4-2-3-5-10(8)11-6-9(12)7-16(13,14)15;/h2-5,9,11-12H,6-7H2,1H3,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate?
sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate has a molecular weight of 267.28 g/mol, XLogP of -2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate is sourced from PubChem (CID 23689673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).