1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene

C24H37F5OS — CID 170689193

IUPAC1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene
SMILESCC(C)OCCCSCCCCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H37F5OS/c1-18(2)30-15-13-17-31-16-12-10-8-6-4-3-5-7-9-11-14-19-20(25)22(27)24(29)23(28)21(19)26/h18H,3-17H2,1-2H3
InChIKeyZMVHSVAYOMUBHE-UHFFFAOYSA-N
MW468.62 g/mol
LogP8.37
Rot. Bonds18

About 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene

1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene (PubChem CID 170689193) has the molecular formula C24H37F5OS and a molecular weight of 468.62 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene
PubChem CID170689193
Molecular FormulaC24H37F5OS
Molecular Weight468.62 g/mol
Exact Mass468.25
IUPAC Name1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene
SMILESCC(C)OCCCSCCCCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H37F5OS/c1-18(2)30-15-13-17-31-16-12-10-8-6-4-3-5-7-9-11-14-19-20(25)22(27)24(29)23(28)21(19)26/h18H,3-17H2,1-2H3
InChIKeyZMVHSVAYOMUBHE-UHFFFAOYSA-N
XLogP8.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene (CID 170689193) is 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene is CC(C)OCCCSCCCCCCCCCCCCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene?
The InChIKey is ZMVHSVAYOMUBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F5OS/c1-18(2)30-15-13-17-31-16-12-10-8-6-4-3-5-7-9-11-14-19-20(25)22(27)24(29)23(28)21(19)26/h18H,3-17H2,1-2H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene?
1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene has a molecular weight of 468.62 g/mol, XLogP of 8.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[12-(3-propan-2-yloxypropylsulfanyl)dodecyl]benzene is sourced from PubChem (CID 170689193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).