[8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate

C27H43F3O4S — CID 172643832

IUPAC[8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1OC(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C27H43F3O4S/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-24-17-15-23-16-18-25(22(5)26(23)33-24)34-35(31,32)27(28,29)30/h16,18-21,24H,6-15,17H2,1-5H3
InChIKeyVPMFJSGOGVJAPP-UHFFFAOYSA-N
MW520.70 g/mol
LogP8.36
Rot. Bonds14

About [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate

[8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate (PubChem CID 172643832) has the molecular formula C27H43F3O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate
PubChem CID172643832
Molecular FormulaC27H43F3O4S
Molecular Weight520.70 g/mol
Exact Mass520.28
IUPAC Name[8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1OC(CCCC(C)CCCC(C)CCCC(C)C)CC2
InChIInChI=1S/C27H43F3O4S/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-24-17-15-23-16-18-25(22(5)26(23)33-24)34-35(31,32)27(28,29)30/h16,18-21,24H,6-15,17H2,1-5H3
InChIKeyVPMFJSGOGVJAPP-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate (CID 172643832) is [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)ccc2c1OC(CCCC(C)CCCC(C)CCCC(C)C)CC2.
What is the InChIKey of [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate?
The InChIKey is VPMFJSGOGVJAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43F3O4S/c1-19(2)9-6-10-20(3)11-7-12-21(4)13-8-14-24-17-15-23-16-18-25(22(5)26(23)33-24)34-35(31,32)27(28,29)30/h16,18-21,24H,6-15,17H2,1-5H3.
What are the key properties of [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate?
[8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate has a molecular weight of 520.70 g/mol, XLogP of 8.36, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 172643832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).