sodium 4-anilino-2-chlorobenzenesulfonate

C12H9ClNNaO3S — CID 88505151

IUPACsodium 4-anilino-2-chlorobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2ccccc2)cc1Cl.[Na+]
InChIInChI=1S/C12H10ClNO3S.Na/c13-11-8-10(6-7-12(11)18(15,16)17)14-9-4-2-1-3-5-9;/h1-8,14H,(H,15,16,17);/q;+1/p-1
InChIKeyDWQHZFAZXPNUCU-UHFFFAOYSA-M
MW305.72 g/mol
LogP-0.01
Rot. Bonds3

About sodium 4-anilino-2-chlorobenzenesulfonate

sodium 4-anilino-2-chlorobenzenesulfonate (PubChem CID 88505151) has the molecular formula C12H9ClNNaO3S and a molecular weight of 305.72 g/mol. Its IUPAC name is sodium 4-anilino-2-chlorobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-anilino-2-chlorobenzenesulfonate
PubChem CID88505151
Molecular FormulaC12H9ClNNaO3S
Molecular Weight305.72 g/mol
Exact Mass304.99
IUPAC Namesodium 4-anilino-2-chlorobenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(Nc2ccccc2)cc1Cl.[Na+]
InChIInChI=1S/C12H10ClNO3S.Na/c13-11-8-10(6-7-12(11)18(15,16)17)14-9-4-2-1-3-5-9;/h1-8,14H,(H,15,16,17);/q;+1/p-1
InChIKeyDWQHZFAZXPNUCU-UHFFFAOYSA-M
XLogP-0.01
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 5-0.01
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

CID 50987199
CID 50987199
dibismuth;N-phenylaniline;trisulfate
CID 174856272
2-chloro-1-N,4-N-diphenylbenzene-1,4-diamine
CID 158558488
sodium 2-chloro-4-[(14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]benzenesulfonate
CID 23671012
2-chlorobenzenesulfonate;rubidium(1+)
CID 139842295
sodium 2-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonate
CID 20695608
sodium 4-chloronaphthalene-1-sulfonate
CID 23667684
sodium 2,4,5-trichlorobenzenesulfonate
CID 23673597
disodium;7-anilino-4-hydroxy-3-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
CID 135755703
sodium 2,4-dianilino-5-nitrobenzenesulfonate
CID 21233384
N-phenylaniline;sulfuric acid
CID 11486
N-(4-anilino-3-chlorophenyl)benzenesulfonamide
CID 14669536

Frequently Asked Questions

What is the IUPAC name of sodium 4-anilino-2-chlorobenzenesulfonate?
The IUPAC name of sodium 4-anilino-2-chlorobenzenesulfonate (CID 88505151) is sodium 4-anilino-2-chlorobenzenesulfonate.
What is the SMILES notation for sodium 4-anilino-2-chlorobenzenesulfonate?
The canonical SMILES for sodium 4-anilino-2-chlorobenzenesulfonate is O=S(=O)([O-])c1ccc(Nc2ccccc2)cc1Cl.[Na+].
What is the InChIKey of sodium 4-anilino-2-chlorobenzenesulfonate?
The InChIKey is DWQHZFAZXPNUCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10ClNO3S.Na/c13-11-8-10(6-7-12(11)18(15,16)17)14-9-4-2-1-3-5-9;/h1-8,14H,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 4-anilino-2-chlorobenzenesulfonate?
sodium 4-anilino-2-chlorobenzenesulfonate has a molecular weight of 305.72 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-anilino-2-chlorobenzenesulfonate is sourced from PubChem (CID 88505151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).