sodium (4-chloroanilino)methanesulfonate

C7H7ClNNaO3S — CID 23681854

IUPACsodium (4-chloroanilino)methanesulfonate
SMILESO=S(=O)([O-])CNc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H8ClNO3S.Na/c8-6-1-3-7(4-2-6)9-5-13(10,11)12;/h1-4,9H,5H2,(H,10,11,12);/q;+1/p-1
InChIKeyXDGTXJOBWWDSSS-UHFFFAOYSA-M
MW243.65 g/mol
LogP-1.74
Rot. Bonds3

About sodium (4-chloroanilino)methanesulfonate

sodium (4-chloroanilino)methanesulfonate (PubChem CID 23681854) has the molecular formula C7H7ClNNaO3S and a molecular weight of 243.65 g/mol. Its IUPAC name is sodium (4-chloroanilino)methanesulfonate.

Molecular Properties

Compound Namesodium (4-chloroanilino)methanesulfonate
PubChem CID23681854
Molecular FormulaC7H7ClNNaO3S
Molecular Weight243.65 g/mol
Exact Mass242.97
IUPAC Namesodium (4-chloroanilino)methanesulfonate
SMILESO=S(=O)([O-])CNc1ccc(Cl)cc1.[Na+]
InChIInChI=1S/C7H8ClNO3S.Na/c8-6-1-3-7(4-2-6)9-5-13(10,11)12;/h1-4,9H,5H2,(H,10,11,12);/q;+1/p-1
InChIKeyXDGTXJOBWWDSSS-UHFFFAOYSA-M
XLogP-1.74
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 5-1.74
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

sodium N-(4-chloroanilino)sulfamate
CID 102269786
sodium (4-chlorophenyl)methanesulfonate
CID 23691083
2-(4-chloroanilino)ethanesulfonamide
CID 114384668
4-chloro-N-(3-ethylsulfonylprop-2-enyl)aniline
CID 57071956
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
4-[2-(4-chlorophenyl)ethylamino]-N-methylbenzenesulfonamide
CID 61380564
4-[(4-chlorophenyl)methylamino]-N-ethylbenzenesulfonamide
CID 43453946
N-[4-(butylamino)phenyl]-4-chlorobenzenesulfonamide
CID 112980277
(2S)-3-(4-chloroanilino)-2-methylpropanoic acid
CID 93107526
bis(4-chlorobenzenesulfonate);mercury(2+)
CID 22604664
2-(4-chloroanilino)acetamide
CID 22320740
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775

Frequently Asked Questions

What is the IUPAC name of sodium (4-chloroanilino)methanesulfonate?
The IUPAC name of sodium (4-chloroanilino)methanesulfonate (CID 23681854) is sodium (4-chloroanilino)methanesulfonate.
What is the SMILES notation for sodium (4-chloroanilino)methanesulfonate?
The canonical SMILES for sodium (4-chloroanilino)methanesulfonate is O=S(=O)([O-])CNc1ccc(Cl)cc1.[Na+].
What is the InChIKey of sodium (4-chloroanilino)methanesulfonate?
The InChIKey is XDGTXJOBWWDSSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8ClNO3S.Na/c8-6-1-3-7(4-2-6)9-5-13(10,11)12;/h1-4,9H,5H2,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium (4-chloroanilino)methanesulfonate?
sodium (4-chloroanilino)methanesulfonate has a molecular weight of 243.65 g/mol, XLogP of -1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4-chloroanilino)methanesulfonate is sourced from PubChem (CID 23681854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).