sodium 1-(4-chloroanilino)ethanesulfonic acid

C8H10ClNNaO3S+ — CID 54604428

IUPACsodium 1-(4-chloroanilino)ethanesulfonic acid
SMILESCC(Nc1ccc(Cl)cc1)S(=O)(=O)O.[Na+]
InChIInChI=1S/C8H10ClNO3S.Na/c1-6(14(11,12)13)10-8-4-2-7(9)3-5-8;/h2-6,10H,1H3,(H,11,12,13);/q;+1
InChIKeyWBGSSZNAHXBMCV-UHFFFAOYSA-N
MW258.68 g/mol
LogP-1.01
Rot. Bonds3

About sodium 1-(4-chloroanilino)ethanesulfonic acid

sodium 1-(4-chloroanilino)ethanesulfonic acid (PubChem CID 54604428) has the molecular formula C8H10ClNNaO3S+ and a molecular weight of 258.68 g/mol. Its IUPAC name is sodium 1-(4-chloroanilino)ethanesulfonic acid.

Molecular Properties

Compound Namesodium 1-(4-chloroanilino)ethanesulfonic acid
PubChem CID54604428
Molecular FormulaC8H10ClNNaO3S+
Molecular Weight258.68 g/mol
Exact Mass258.00
IUPAC Namesodium 1-(4-chloroanilino)ethanesulfonic acid
SMILESCC(Nc1ccc(Cl)cc1)S(=O)(=O)O.[Na+]
InChIInChI=1S/C8H10ClNO3S.Na/c1-6(14(11,12)13)10-8-4-2-7(9)3-5-8;/h2-6,10H,1H3,(H,11,12,13);/q;+1
InChIKeyWBGSSZNAHXBMCV-UHFFFAOYSA-N
XLogP-1.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-propan-2-ylaniline;hydrochloride
CID 18349750
2-(4-chloroanilino)propanamide
CID 43085931
(2R)-2-(4-chloroanilino)propanoate
CID 7152546
4-chloro-N-[4-(propan-2-ylamino)phenyl]benzenesulfonamide
CID 112979886
(2S)-2-(4-chloroanilino)propan-1-ol
CID 66929513
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
4-chloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43107320
1,4-dichlorobenzene;sulfurochloridic acid
CID 19857624
4-chloro-N-(1,1-difluoropropan-2-yl)aniline
CID 102867820
4-chloro-N-(propan-2-ylsulfamoyl)aniline
CID 53472073
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
amino-(4-chloroanilino)methanol
CID 163644294

Frequently Asked Questions

What is the IUPAC name of sodium 1-(4-chloroanilino)ethanesulfonic acid?
The IUPAC name of sodium 1-(4-chloroanilino)ethanesulfonic acid (CID 54604428) is sodium 1-(4-chloroanilino)ethanesulfonic acid.
What is the SMILES notation for sodium 1-(4-chloroanilino)ethanesulfonic acid?
The canonical SMILES for sodium 1-(4-chloroanilino)ethanesulfonic acid is CC(Nc1ccc(Cl)cc1)S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 1-(4-chloroanilino)ethanesulfonic acid?
The InChIKey is WBGSSZNAHXBMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S.Na/c1-6(14(11,12)13)10-8-4-2-7(9)3-5-8;/h2-6,10H,1H3,(H,11,12,13);/q;+1.
What are the key properties of sodium 1-(4-chloroanilino)ethanesulfonic acid?
sodium 1-(4-chloroanilino)ethanesulfonic acid has a molecular weight of 258.68 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(4-chloroanilino)ethanesulfonic acid is sourced from PubChem (CID 54604428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).