sodium 3-amino-2-methylbenzenesulfonate

C7H8NNaO3S — CID 101303613

IUPACsodium 3-amino-2-methylbenzenesulfonate
SMILESCc1c(N)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9NO3S.Na/c1-5-6(8)3-2-4-7(5)12(9,10)11;/h2-4H,8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyMAFMBGXKIFCVBY-UHFFFAOYSA-M
MW209.20 g/mol
LogP-2.51
Rot. Bonds1

About sodium 3-amino-2-methylbenzenesulfonate

sodium 3-amino-2-methylbenzenesulfonate (PubChem CID 101303613) has the molecular formula C7H8NNaO3S and a molecular weight of 209.20 g/mol. Its IUPAC name is sodium 3-amino-2-methylbenzenesulfonate.

Molecular Properties

Compound Namesodium 3-amino-2-methylbenzenesulfonate
PubChem CID101303613
Molecular FormulaC7H8NNaO3S
Molecular Weight209.20 g/mol
Exact Mass209.01
IUPAC Namesodium 3-amino-2-methylbenzenesulfonate
SMILESCc1c(N)cccc1S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H9NO3S.Na/c1-5-6(8)3-2-4-7(5)12(9,10)11;/h2-4H,8H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyMAFMBGXKIFCVBY-UHFFFAOYSA-M
XLogP-2.51
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

lithium 2-aminobenzenesulfonate
CID 59248314
dilithium;2-aminobenzene-1,3-disulfonate
CID 101305541
sodium 3-amino-2-nitrobenzenesulfonate
CID 101305367
magnesium 8-aminonaphthalene-1-sulfonate
CID 3017064
2-(3-amino-2-methylphenyl)sulfonylacetonitrile
CID 81190225
2,3-diaminobenzenesulfonate;triethylazanium
CID 139707303
3-cyclopentylsulfonyl-2-methylaniline
CID 81190403
tris(4-amino-3-chloro-2-methylbenzenesulfonate);nickel(3+)
CID 101303887
3-amino-2-methyl-N-(3-methylcyclobutyl)benzenesulfonamide
CID 113467078
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
4-(3-amino-2-methylphenyl)sulfonylpiperazine-1-sulfonamide
CID 61125660
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-2-methylbenzenesulfonate?
The IUPAC name of sodium 3-amino-2-methylbenzenesulfonate (CID 101303613) is sodium 3-amino-2-methylbenzenesulfonate.
What is the SMILES notation for sodium 3-amino-2-methylbenzenesulfonate?
The canonical SMILES for sodium 3-amino-2-methylbenzenesulfonate is Cc1c(N)cccc1S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 3-amino-2-methylbenzenesulfonate?
The InChIKey is MAFMBGXKIFCVBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S.Na/c1-5-6(8)3-2-4-7(5)12(9,10)11;/h2-4H,8H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 3-amino-2-methylbenzenesulfonate?
sodium 3-amino-2-methylbenzenesulfonate has a molecular weight of 209.20 g/mol, XLogP of -2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-2-methylbenzenesulfonate is sourced from PubChem (CID 101303613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).