sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate

C9H10F3NaO3S — CID 141329153

IUPACsodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(CCC(F)(F)F)C=CC=CC1.[Na+]
InChIInChI=1S/C9H11F3O3S.Na/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8;/h1-4H,5-7H2,(H,13,14,15);/q;+1/p-1
InChIKeyPEFWZFFFNNFBNO-UHFFFAOYSA-M
MW278.23 g/mol
LogP-0.87
Rot. Bonds3

About sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate

sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate (PubChem CID 141329153) has the molecular formula C9H10F3NaO3S and a molecular weight of 278.23 g/mol. Its IUPAC name is sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate
PubChem CID141329153
Molecular FormulaC9H10F3NaO3S
Molecular Weight278.23 g/mol
Exact Mass278.02
IUPAC Namesodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(CCC(F)(F)F)C=CC=CC1.[Na+]
InChIInChI=1S/C9H11F3O3S.Na/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8;/h1-4H,5-7H2,(H,13,14,15);/q;+1/p-1
InChIKeyPEFWZFFFNNFBNO-UHFFFAOYSA-M
XLogP-0.87
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate (CID 141329153) is sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate is O=S(=O)([O-])C1(CCC(F)(F)F)C=CC=CC1.[Na+].
What is the InChIKey of sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate?
The InChIKey is PEFWZFFFNNFBNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11F3O3S.Na/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8;/h1-4H,5-7H2,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate?
sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate has a molecular weight of 278.23 g/mol, XLogP of -0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 141329153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).