[[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

C36H29F3O5S2 — CID 139785753

IUPAC[[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1OCOCCc1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C36H29F3O5S2/c37-36(38,39)46(40,41)44-45(29-14-3-1-4-15-29,30-16-5-2-6-17-30)35-22-12-11-21-34(35)43-26-42-24-23-28-25-27-13-7-8-18-31(27)33-20-10-9-19-32(28)33/h1-22,25H,23-24,26H2
InChIKeyKHCXAGRBDJLPSN-UHFFFAOYSA-N
MW662.75 g/mol
LogP9.65
Rot. Bonds11

About [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate

[[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 139785753) has the molecular formula C36H29F3O5S2 and a molecular weight of 662.75 g/mol. Its IUPAC name is [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID139785753
Molecular FormulaC36H29F3O5S2
Molecular Weight662.75 g/mol
Exact Mass662.14
IUPAC Name[[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1OCOCCc1cc2ccccc2c2ccccc12)C(F)(F)F
InChIInChI=1S/C36H29F3O5S2/c37-36(38,39)46(40,41)44-45(29-14-3-1-4-15-29,30-16-5-2-6-17-30)35-22-12-11-21-34(35)43-26-42-24-23-28-25-27-13-7-8-18-31(27)33-20-10-9-19-32(28)33/h1-22,25H,23-24,26H2
InChIKeyKHCXAGRBDJLPSN-UHFFFAOYSA-N
XLogP9.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[(E,3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-(6-methoxynaphthalen-2-yl)but-1-enyl]-6-methoxynaphthalene
CID 135055880
1,1'-Thiodi-[2-ethoxymethoxy-5-(4-trifluoromethylphenyl)benzene]
CID 22170890
5-(10-Naphthalen-2-ylanthracen-9-yl)-2-(trifluoromethoxy)benzenesulfonic acid
CID 88950866
[Bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785749
[[4-(Phenanthren-9-ylmethoxy)phenyl]-diphenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785757
[Bis[4-(2-ethoxyethoxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785758
[Bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785760
[Bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785765
[Bis[4-(oxan-2-yloxy)phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785766
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785767
[Bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785770
[Bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785771

Frequently Asked Questions

What is the IUPAC name of [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate (CID 139785753) is [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(c1ccccc1)(c1ccccc1)c1ccccc1OCOCCc1cc2ccccc2c2ccccc12)C(F)(F)F.
What is the InChIKey of [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is KHCXAGRBDJLPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3O5S2/c37-36(38,39)46(40,41)44-45(29-14-3-1-4-15-29,30-16-5-2-6-17-30)35-22-12-11-21-34(35)43-26-42-24-23-28-25-27-13-7-8-18-31(27)33-20-10-9-19-32(28)33/h1-22,25H,23-24,26H2.
What are the key properties of [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate?
[[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 662.75 g/mol, XLogP of 9.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-diphenyl-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 139785753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).