sodium anilinomethanesulfonate

C7H8NNaO3S — CID 23680200

IUPACsodium anilinomethanesulfonate
SMILESO=S(=O)([O-])CNc1ccccc1.[Na+]
InChIInChI=1S/C7H9NO3S.Na/c9-12(10,11)6-8-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1
InChIKeyAJSINQAAKNYUDA-UHFFFAOYSA-M
MW209.20 g/mol
LogP-2.39
Rot. Bonds3

About sodium anilinomethanesulfonate

sodium anilinomethanesulfonate (PubChem CID 23680200) has the molecular formula C7H8NNaO3S and a molecular weight of 209.20 g/mol. Its IUPAC name is sodium anilinomethanesulfonate.

Molecular Properties

Compound Namesodium anilinomethanesulfonate
PubChem CID23680200
Molecular FormulaC7H8NNaO3S
Molecular Weight209.20 g/mol
Exact Mass209.01
IUPAC Namesodium anilinomethanesulfonate
SMILESO=S(=O)([O-])CNc1ccccc1.[Na+]
InChIInChI=1S/C7H9NO3S.Na/c9-12(10,11)6-8-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1
InChIKeyAJSINQAAKNYUDA-UHFFFAOYSA-M
XLogP-2.39
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-2.39
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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Related Compounds

N-Methylaniline
CID 7515
4-(Methylamino)benzene-1-sulfonamide
CID 14612854
N-Phenyltaurine
CID 446854
Mesulfamide
CID 176886
3-Anilino-2,3-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 589052
N-methyl-N-phenylmethanesulfonamide
CID 733944
N-Phenylmethanethioamide
CID 3032341
1-(Phenylamino)methanesulfonic acid
CID 66894
3-Anilinopropanesulphonic acid
CID 3018384
Sodium(methyl(phenyl)amino)methanesulfonate
CID 23665438
N-methyl-N-phenylaminosulfonamide
CID 21416968
Methanesulfonamide, N-[4-(ethylamino)phenyl]-
CID 20277952

Frequently Asked Questions

What is the IUPAC name of sodium anilinomethanesulfonate?
The IUPAC name of sodium anilinomethanesulfonate (CID 23680200) is sodium anilinomethanesulfonate.
What is the SMILES notation for sodium anilinomethanesulfonate?
The canonical SMILES for sodium anilinomethanesulfonate is O=S(=O)([O-])CNc1ccccc1.[Na+].
What is the InChIKey of sodium anilinomethanesulfonate?
The InChIKey is AJSINQAAKNYUDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO3S.Na/c9-12(10,11)6-8-7-4-2-1-3-5-7;/h1-5,8H,6H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium anilinomethanesulfonate?
sodium anilinomethanesulfonate has a molecular weight of 209.20 g/mol, XLogP of -2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium anilinomethanesulfonate is sourced from PubChem (CID 23680200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).