(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid

C8H6F6O3S — CID 89325285

IUPAC(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC(C(F)(F)F)=C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H6F6O3S/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-2,5H,3H2,(H,15,16,17)/t5-/m1/s1
InChIKeyPQDMWZGUOHCQKS-RXMQYKEDSA-N
MW296.19 g/mol
LogP2.83
Rot. Bonds1

About (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid

(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (PubChem CID 89325285) has the molecular formula C8H6F6O3S and a molecular weight of 296.19 g/mol. Its IUPAC name is (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
PubChem CID89325285
Molecular FormulaC8H6F6O3S
Molecular Weight296.19 g/mol
Exact Mass295.99
IUPAC Name(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)C1=CC(C(F)(F)F)=C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C8H6F6O3S/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-2,5H,3H2,(H,15,16,17)/t5-/m1/s1
InChIKeyPQDMWZGUOHCQKS-RXMQYKEDSA-N
XLogP2.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The IUPAC name of (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid (CID 89325285) is (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The canonical SMILES for (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is O=S(=O)(O)C1=CC(C(F)(F)F)=C[C@@H](C(F)(F)F)C1.
What is the InChIKey of (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
The InChIKey is PQDMWZGUOHCQKS-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H6F6O3S/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)18(15,16)17/h1-2,5H,3H2,(H,15,16,17)/t5-/m1/s1.
What are the key properties of (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid?
(5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid has a molecular weight of 296.19 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 89325285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).