(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate

C14H13F5O2S2 — CID 59617501

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESO=C(CCCC[C@@H]1CCSS1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O2S2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)4-2-1-3-7-5-6-22-23-7/h7H,1-6H2/t7-/m1/s1
InChIKeyLDPFPZDAYYNYIO-SSDOTTSWSA-N
MW372.38 g/mol
LogP5.00
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate

(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 59617501) has the molecular formula C14H13F5O2S2 and a molecular weight of 372.38 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID59617501
Molecular FormulaC14H13F5O2S2
Molecular Weight372.38 g/mol
Exact Mass372.03
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESO=C(CCCC[C@@H]1CCSS1)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14H13F5O2S2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)4-2-1-3-7-5-6-22-23-7/h7H,1-6H2/t7-/m1/s1
InChIKeyLDPFPZDAYYNYIO-SSDOTTSWSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.38
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate (CID 59617501) is (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate is O=C(CCCC[C@@H]1CCSS1)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is LDPFPZDAYYNYIO-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H13F5O2S2/c15-9-10(16)12(18)14(13(19)11(9)17)21-8(20)4-2-1-3-7-5-6-22-23-7/h7H,1-6H2/t7-/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 372.38 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 59617501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).