2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid

C19H15Cl2NO6S2 — CID 169372336

IUPAC2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)c(S(=O)(=O)O)cc2Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15Cl2NO6S2/c1-12-2-8-15(9-3-12)29(23,24)22-17-10-16(21)19(30(25,26)27)11-18(17)28-14-6-4-13(20)5-7-14/h2-11,22H,1H3,(H,25,26,27)
InChIKeyQQZITRNMAKPMAF-UHFFFAOYSA-N
MW488.37 g/mol
LogP5.14
Rot. Bonds6

About 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid

2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid (PubChem CID 169372336) has the molecular formula C19H15Cl2NO6S2 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid.

Molecular Properties

Compound Name2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
PubChem CID169372336
Molecular FormulaC19H15Cl2NO6S2
Molecular Weight488.37 g/mol
Exact Mass486.97
IUPAC Name2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(Cl)c(S(=O)(=O)O)cc2Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H15Cl2NO6S2/c1-12-2-8-15(9-3-12)29(23,24)22-17-10-16(21)19(30(25,26)27)11-18(17)28-14-6-4-13(20)5-7-14/h2-11,22H,1H3,(H,25,26,27)
InChIKeyQQZITRNMAKPMAF-UHFFFAOYSA-N
XLogP5.14
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-chloro-2-(4-chlorophenoxy)phenyl]-4-methylbenzenesulfonamide
CID 169370059
2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
CID 168544216
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
N-[5-chloro-2-(trifluoromethoxy)phenyl]-4-methylbenzenesulfonamide
CID 169373372
N-[4-chloro-2-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370810
4-chloro-N-(2-chloro-4-methoxyphenyl)benzenesulfonamide
CID 4994976
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-(2-chlorophenyl)-4-(2-methylphenoxy)benzenesulfonamide
CID 3508637
4-(2-chlorophenoxy)-N-(2-methylphenyl)benzenesulfonamide
CID 3530960
N-[5-(4-chlorophenyl)sulfonyl-4-hydroxy-2,3-dimethylphenyl]-4-methoxybenzenesulfonamide
CID 1259998
N-(4-amino-2,5-dichlorophenyl)-4-methylbenzenesulfonamide
CID 3637630

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The IUPAC name of 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid (CID 169372336) is 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid.
What is the SMILES notation for 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The canonical SMILES for 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid is Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(S(=O)(=O)O)cc2Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
The InChIKey is QQZITRNMAKPMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO6S2/c1-12-2-8-15(9-3-12)29(23,24)22-17-10-16(21)19(30(25,26)27)11-18(17)28-14-6-4-13(20)5-7-14/h2-11,22H,1H3,(H,25,26,27).
What are the key properties of 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid?
2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid has a molecular weight of 488.37 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(4-chlorophenoxy)-4-[(4-methylphenyl)sulfonylamino]benzenesulfonic acid is sourced from PubChem (CID 169372336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).