[4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate

C32H33N3O4S — CID 135735848

IUPAC[4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCC4)nc(-c3ccc4c(c3)CCCC4)n2)c(O)c1
InChIInChI=1S/C32H33N3O4S/c1-2-17-40(37,38)39-27-15-16-28(29(36)20-27)32-34-30(25-13-11-21-7-3-5-9-23(21)18-25)33-31(35-32)26-14-12-22-8-4-6-10-24(22)19-26/h11-16,18-20,36H,2-10,17H2,1H3
InChIKeyNTTFBAKZCVOEAQ-UHFFFAOYSA-N
MW555.70 g/mol
LogP6.45
Rot. Bonds7

About [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate

[4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate (PubChem CID 135735848) has the molecular formula C32H33N3O4S and a molecular weight of 555.70 g/mol. Its IUPAC name is [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate
PubChem CID135735848
Molecular FormulaC32H33N3O4S
Molecular Weight555.70 g/mol
Exact Mass555.22
IUPAC Name[4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCC4)nc(-c3ccc4c(c3)CCCC4)n2)c(O)c1
InChIInChI=1S/C32H33N3O4S/c1-2-17-40(37,38)39-27-15-16-28(29(36)20-27)32-34-30(25-13-11-21-7-3-5-9-23(21)18-25)33-31(35-32)26-14-12-22-8-4-6-10-24(22)19-26/h11-16,18-20,36H,2-10,17H2,1H3
InChIKeyNTTFBAKZCVOEAQ-UHFFFAOYSA-N
XLogP6.45
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.70
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate?
The IUPAC name of [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate (CID 135735848) is [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate?
The canonical SMILES for [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCC4)nc(-c3ccc4c(c3)CCCC4)n2)c(O)c1.
What is the InChIKey of [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate?
The InChIKey is NTTFBAKZCVOEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4S/c1-2-17-40(37,38)39-27-15-16-28(29(36)20-27)32-34-30(25-13-11-21-7-3-5-9-23(21)18-25)33-31(35-32)26-14-12-22-8-4-6-10-24(22)19-26/h11-16,18-20,36H,2-10,17H2,1H3.
What are the key properties of [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate?
[4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate has a molecular weight of 555.70 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] propane-1-sulfonate is sourced from PubChem (CID 135735848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).