[dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate

C18H31F3O4S2 — CID 141244296

IUPAC[dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(C1CCCCC1)(C1CCCCC1)C1CCCCO1)C(F)(F)F
InChIInChI=1S/C18H31F3O4S2/c19-18(20,21)27(22,23)25-26(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-24-17/h15-17H,1-14H2
InChIKeyDHVFPRPYOPMQQD-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.76
Rot. Bonds5

About [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate

[dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate (PubChem CID 141244296) has the molecular formula C18H31F3O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
PubChem CID141244296
Molecular FormulaC18H31F3O4S2
Molecular Weight432.57 g/mol
Exact Mass432.16
IUPAC Name[dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate
SMILESO=S(=O)(OS(C1CCCCC1)(C1CCCCC1)C1CCCCO1)C(F)(F)F
InChIInChI=1S/C18H31F3O4S2/c19-18(20,21)27(22,23)25-26(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-24-17/h15-17H,1-14H2
InChIKeyDHVFPRPYOPMQQD-UHFFFAOYSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The IUPAC name of [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate (CID 141244296) is [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate.
What is the SMILES notation for [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The canonical SMILES for [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate is O=S(=O)(OS(C1CCCCC1)(C1CCCCC1)C1CCCCO1)C(F)(F)F.
What is the InChIKey of [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
The InChIKey is DHVFPRPYOPMQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O4S2/c19-18(20,21)27(22,23)25-26(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-24-17/h15-17H,1-14H2.
What are the key properties of [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate?
[dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate has a molecular weight of 432.57 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dicyclohexyl(oxan-2-yl)-λ4-sulfanyl] trifluoromethanesulfonate is sourced from PubChem (CID 141244296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).