4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol

C31H27N3O4S — CID 135843587

IUPAC4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3cc(S(=O)(=O)c4ccccc4)c(O)cc3O)n2)c(C)c1
InChIInChI=1S/C31H27N3O4S/c1-18-10-12-23(20(3)14-18)29-32-30(24-13-11-19(2)15-21(24)4)34-31(33-29)25-16-28(27(36)17-26(25)35)39(37,38)22-8-6-5-7-9-22/h5-17,35-36H,1-4H3
InChIKeyKBMCOOMAMATYHQ-UHFFFAOYSA-N
MW537.64 g/mol
LogP6.35
Rot. Bonds5

About 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol

4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol (PubChem CID 135843587) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
PubChem CID135843587
Molecular FormulaC31H27N3O4S
Molecular Weight537.64 g/mol
Exact Mass537.17
IUPAC Name4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3cc(S(=O)(=O)c4ccccc4)c(O)cc3O)n2)c(C)c1
InChIInChI=1S/C31H27N3O4S/c1-18-10-12-23(20(3)14-18)29-32-30(24-13-11-19(2)15-21(24)4)34-31(33-29)25-16-28(27(36)17-26(25)35)39(37,38)22-8-6-5-7-9-22/h5-17,35-36H,1-4H3
InChIKeyKBMCOOMAMATYHQ-UHFFFAOYSA-N
XLogP6.35
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The IUPAC name of 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol (CID 135843587) is 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol.
What is the SMILES notation for 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The canonical SMILES for 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol is Cc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3cc(S(=O)(=O)c4ccccc4)c(O)cc3O)n2)c(C)c1.
What is the InChIKey of 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
The InChIKey is KBMCOOMAMATYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-18-10-12-23(20(3)14-18)29-32-30(24-13-11-19(2)15-21(24)4)34-31(33-29)25-16-28(27(36)17-26(25)35)39(37,38)22-8-6-5-7-9-22/h5-17,35-36H,1-4H3.
What are the key properties of 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol?
4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol has a molecular weight of 537.64 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]benzene-1,3-diol is sourced from PubChem (CID 135843587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).