2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid

C17H14ClN3O8S2 — CID 172712101

IUPAC2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3S(=O)(=O)O)n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14ClN3O8S2/c1-9-3-5-11(13(7-9)30(22,23)24)28-16-19-15(18)20-17(21-16)29-12-6-4-10(2)8-14(12)31(25,26)27/h3-8H,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyFJRRZFVUNAKLER-UHFFFAOYSA-N
MW487.90 g/mol
LogP3.22
Rot. Bonds6

About 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid

2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid (PubChem CID 172712101) has the molecular formula C17H14ClN3O8S2 and a molecular weight of 487.90 g/mol. Its IUPAC name is 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid
PubChem CID172712101
Molecular FormulaC17H14ClN3O8S2
Molecular Weight487.90 g/mol
Exact Mass486.99
IUPAC Name2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid
SMILESCc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3S(=O)(=O)O)n2)c(S(=O)(=O)O)c1
InChIInChI=1S/C17H14ClN3O8S2/c1-9-3-5-11(13(7-9)30(22,23)24)28-16-19-15(18)20-17(21-16)29-12-6-4-10(2)8-14(12)31(25,26)27/h3-8H,1-2H3,(H,22,23,24)(H,25,26,27)
InChIKeyFJRRZFVUNAKLER-UHFFFAOYSA-N
XLogP3.22
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid with MolForge

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Related Compounds

5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
5-methyl-2-(sulfomethoxy)benzenesulfonic acid
CID 54133458
4-chloro-6-(2,4-dimethylphenoxy)-N,N-dimethyl-1,3,5-triazin-2-amine
CID 62868271
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760
2,5-dimethylbenzenesulfonic acid;methane
CID 160542047
2,5-dimethylbenzenesulfonic acid;ethane
CID 144520700
4-chloro-6-(2,4-dimethylphenoxy)-N,N-diethyl-1,3,5-triazin-2-amine
CID 62868272
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
2-methoxycarbonyl-5-methylbenzenesulfonic acid
CID 18961558
2-chloro-4-(2,4-dimethylphenoxy)-6-methylpyrimidin-5-amine
CID 114044056
5-(4-methoxyphenyl)-2-[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 135215271

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid?
The IUPAC name of 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid (CID 172712101) is 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid is Cc1ccc(Oc2nc(Cl)nc(Oc3ccc(C)cc3S(=O)(=O)O)n2)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid?
The InChIKey is FJRRZFVUNAKLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O8S2/c1-9-3-5-11(13(7-9)30(22,23)24)28-16-19-15(18)20-17(21-16)29-12-6-4-10(2)8-14(12)31(25,26)27/h3-8H,1-2H3,(H,22,23,24)(H,25,26,27).
What are the key properties of 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid?
2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid has a molecular weight of 487.90 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(4-methyl-2-sulfophenoxy)-1,3,5-triazin-2-yl]oxy]-5-methylbenzenesulfonic acid is sourced from PubChem (CID 172712101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).