2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid

C30H51F3O4S — CID 59414790

IUPAC2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1c(F)c(CCCCCCCCCCCC)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C30H51F3O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26(31)28(33)30(38(34,35)36)29(27(25)32)37-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,34,35,36)
InChIKeyIXDMDQYWQLNQMQ-UHFFFAOYSA-N
MW564.80 g/mol
LogP10.11
Rot. Bonds24

About 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid

2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid (PubChem CID 59414790) has the molecular formula C30H51F3O4S and a molecular weight of 564.80 g/mol. Its IUPAC name is 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid
PubChem CID59414790
Molecular FormulaC30H51F3O4S
Molecular Weight564.80 g/mol
Exact Mass564.35
IUPAC Name2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid
SMILESCCCCCCCCCCCCOc1c(F)c(CCCCCCCCCCCC)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C30H51F3O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26(31)28(33)30(38(34,35)36)29(27(25)32)37-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,34,35,36)
InChIKeyIXDMDQYWQLNQMQ-UHFFFAOYSA-N
XLogP10.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 18764823
CID 18764823
CID 53984134
CID 53984134
CID 58079138
CID 58079138
CID 59414756
CID 59414756
CID 59414757
CID 59414757
CID 59676511
CID 59676511
CID 59676538
CID 59676538
CID 87402451
CID 87402451
CID 88008347
CID 88008347
CID 89047669
CID 89047669
CID 89047786
CID 89047786
CID 89153462
CID 89153462

Frequently Asked Questions

What is the IUPAC name of 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid?
The IUPAC name of 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid (CID 59414790) is 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid.
What is the SMILES notation for 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid?
The canonical SMILES for 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid is CCCCCCCCCCCCOc1c(F)c(CCCCCCCCCCCC)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid?
The InChIKey is IXDMDQYWQLNQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51F3O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26(31)28(33)30(38(34,35)36)29(27(25)32)37-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H,34,35,36).
What are the key properties of 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid?
2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid has a molecular weight of 564.80 g/mol, XLogP of 10.11, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxy-4-dodecyl-3,5,6-trifluorobenzenesulfonic acid is sourced from PubChem (CID 59414790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).