[3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate

C36H40F4O4S2 — CID 142351255

IUPAC[3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate
SMILESCCc1cc(C)ccc1C1=C(c2ccc(OC3CCC(C(C)CCCF)CC3)cc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2SC1
InChIInChI=1S/C36H40F4O4S2/c1-4-25-20-23(2)7-17-31(25)33-22-45-34-21-30(44-46(41,42)36(38,39)40)16-18-32(34)35(33)27-10-14-29(15-11-27)43-28-12-8-26(9-13-28)24(3)6-5-19-37/h7,10-11,14-18,20-21,24,26,28H,4-6,8-9,12-13,19,22H2,1-3H3
InChIKeyFZPNMJQSAJNZRX-UHFFFAOYSA-N
MW676.84 g/mol
LogP10.17
Rot. Bonds11

About [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate

[3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate (PubChem CID 142351255) has the molecular formula C36H40F4O4S2 and a molecular weight of 676.84 g/mol. Its IUPAC name is [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate
PubChem CID142351255
Molecular FormulaC36H40F4O4S2
Molecular Weight676.84 g/mol
Exact Mass676.23
IUPAC Name[3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate
SMILESCCc1cc(C)ccc1C1=C(c2ccc(OC3CCC(C(C)CCCF)CC3)cc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2SC1
InChIInChI=1S/C36H40F4O4S2/c1-4-25-20-23(2)7-17-31(25)33-22-45-34-21-30(44-46(41,42)36(38,39)40)16-18-32(34)35(33)27-10-14-29(15-11-27)43-28-12-8-26(9-13-28)24(3)6-5-19-37/h7,10-11,14-18,20-21,24,26,28H,4-6,8-9,12-13,19,22H2,1-3H3
InChIKeyFZPNMJQSAJNZRX-UHFFFAOYSA-N
XLogP10.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.84
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'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 [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate (CID 142351255) is [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate is CCc1cc(C)ccc1C1=C(c2ccc(OC3CCC(C(C)CCCF)CC3)cc2)c2ccc(OS(=O)(=O)C(F)(F)F)cc2SC1.
What is the InChIKey of [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate?
The InChIKey is FZPNMJQSAJNZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F4O4S2/c1-4-25-20-23(2)7-17-31(25)33-22-45-34-21-30(44-46(41,42)36(38,39)40)16-18-32(34)35(33)27-10-14-29(15-11-27)43-28-12-8-26(9-13-28)24(3)6-5-19-37/h7,10-11,14-18,20-21,24,26,28H,4-6,8-9,12-13,19,22H2,1-3H3.
What are the key properties of [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate?
[3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate has a molecular weight of 676.84 g/mol, XLogP of 10.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethyl-4-methylphenyl)-4-[4-[4-(5-fluoropentan-2-yl)cyclohexyl]oxyphenyl]-2H-thiochromen-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142351255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).