(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C16H27FO3S — CID 88511182

IUPAC(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCC(F)C[C@H]1C=C(C)C=C[C@@]1(C)S(=O)(=O)O
InChIInChI=1S/C16H27FO3S/c1-4-5-6-7-8-15(17)12-14-11-13(2)9-10-16(14,3)21(18,19)20/h9-11,14-15H,4-8,12H2,1-3H3,(H,18,19,20)/t14-,15?,16-/m1/s1
InChIKeyGKCPLUBZGDTQLJ-YTPLPTRZSA-N
MW318.45 g/mol
LogP4.46
Rot. Bonds8

About (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid

(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 88511182) has the molecular formula C16H27FO3S and a molecular weight of 318.45 g/mol. Its IUPAC name is (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID88511182
Molecular FormulaC16H27FO3S
Molecular Weight318.45 g/mol
Exact Mass318.17
IUPAC Name(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCCCCCCC(F)C[C@H]1C=C(C)C=C[C@@]1(C)S(=O)(=O)O
InChIInChI=1S/C16H27FO3S/c1-4-5-6-7-8-15(17)12-14-11-13(2)9-10-16(14,3)21(18,19)20/h9-11,14-15H,4-8,12H2,1-3H3,(H,18,19,20)/t14-,15?,16-/m1/s1
InChIKeyGKCPLUBZGDTQLJ-YTPLPTRZSA-N
XLogP4.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 88511182) is (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CCCCCCC(F)C[C@H]1C=C(C)C=C[C@@]1(C)S(=O)(=O)O.
What is the InChIKey of (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is GKCPLUBZGDTQLJ-YTPLPTRZSA-N. The full InChI is InChI=1S/C16H27FO3S/c1-4-5-6-7-8-15(17)12-14-11-13(2)9-10-16(14,3)21(18,19)20/h9-11,14-15H,4-8,12H2,1-3H3,(H,18,19,20)/t14-,15?,16-/m1/s1.
What are the key properties of (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
(1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 318.45 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-(2-fluorooctyl)-1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 88511182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).