(2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate

C22H31F5O2S2 — CID 175600754

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate
SMILESCCCCCCCCCCCCSSC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H31F5O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-30-31-22(2,3)21(28)29-20-18(26)16(24)15(23)17(25)19(20)27/h4-14H2,1-3H3
InChIKeyYMNNBMDIASSELR-UHFFFAOYSA-N
MW486.61 g/mol
LogP8.37
Rot. Bonds15

About (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate

(2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate (PubChem CID 175600754) has the molecular formula C22H31F5O2S2 and a molecular weight of 486.61 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate
PubChem CID175600754
Molecular FormulaC22H31F5O2S2
Molecular Weight486.61 g/mol
Exact Mass486.17
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate
SMILESCCCCCCCCCCCCSSC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H31F5O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-30-31-22(2,3)21(28)29-20-18(26)16(24)15(23)17(25)19(20)27/h4-14H2,1-3H3
InChIKeyYMNNBMDIASSELR-UHFFFAOYSA-N
XLogP8.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 58.37
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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Related Compounds

1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
(2,3,4,5,6-pentafluorophenyl) 2,2-difluoropentanoate
CID 123361623
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
2-methyl-2-pentylsulfanylpropanoyl chloride
CID 175608843
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
CID 91727442
1-O-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
CID 91727679
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate (CID 175600754) is (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate is CCCCCCCCCCCCSSC(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate?
The InChIKey is YMNNBMDIASSELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-30-31-22(2,3)21(28)29-20-18(26)16(24)15(23)17(25)19(20)27/h4-14H2,1-3H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate?
(2,3,4,5,6-pentafluorophenyl) 2-(dodecyldisulfanyl)-2-methylpropanoate has a molecular weight of 486.61 g/mol, XLogP of 8.37, 15 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) 2-(dodecyldisulfanyl)-2-methylpropanoate is sourced from PubChem (CID 175600754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).