[5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate

C31H25F3O3S — CID 89364421

IUPAC[5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1C=CC=C(c2c3c(c(C4=CC=C5C=CC=CC5C4)c4ccccc24)=CCCC=3)C1)C(F)(F)F
InChIInChI=1S/C31H25F3O3S/c32-31(33,34)38(35,36)37-24-11-7-10-22(19-24)29-25-12-3-5-14-27(25)30(28-15-6-4-13-26(28)29)23-17-16-20-8-1-2-9-21(20)18-23/h1-3,5,7-17,21,24H,4,6,18-19H2
InChIKeyICOXQXJRGDWURV-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.23
Rot. Bonds4

About [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate

[5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate (PubChem CID 89364421) has the molecular formula C31H25F3O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate
PubChem CID89364421
Molecular FormulaC31H25F3O3S
Molecular Weight534.60 g/mol
Exact Mass534.15
IUPAC Name[5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OC1C=CC=C(c2c3c(c(C4=CC=C5C=CC=CC5C4)c4ccccc24)=CCCC=3)C1)C(F)(F)F
InChIInChI=1S/C31H25F3O3S/c32-31(33,34)38(35,36)37-24-11-7-10-22(19-24)29-25-12-3-5-14-27(25)30(28-15-6-4-13-26(28)29)23-17-16-20-8-1-2-9-21(20)18-23/h1-3,5,7-17,21,24H,4,6,18-19H2
InChIKeyICOXQXJRGDWURV-UHFFFAOYSA-N
XLogP6.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?
The IUPAC name of [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate (CID 89364421) is [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate is O=S(=O)(OC1C=CC=C(c2c3c(c(C4=CC=C5C=CC=CC5C4)c4ccccc24)=CCCC=3)C1)C(F)(F)F.
What is the InChIKey of [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?
The InChIKey is ICOXQXJRGDWURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3O3S/c32-31(33,34)38(35,36)37-24-11-7-10-22(19-24)29-25-12-3-5-14-27(25)30(28-15-6-4-13-26(28)29)23-17-16-20-8-1-2-9-21(20)18-23/h1-3,5,7-17,21,24H,4,6,18-19H2.
What are the key properties of [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate?
[5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate has a molecular weight of 534.60 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[10-(1,8a-dihydronaphthalen-2-yl)-2,3-dihydroanthracen-9-yl]cyclohexa-2,4-dien-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89364421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).