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

C9H8F3NaO3S — CID 141210227

IUPACsodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(C=CC(F)(F)F)C=CC=CC1.[Na+]
InChIInChI=1S/C9H9F3O3S.Na/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8;/h1-4,6-7H,5H2,(H,13,14,15);/q;+1/p-1
InChIKeyXTBBCWSSYUJIEZ-UHFFFAOYSA-M
MW276.21 g/mol
LogP-1.09
Rot. Bonds2

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

sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate (PubChem CID 141210227) has the molecular formula C9H8F3NaO3S and a molecular weight of 276.21 g/mol. Its IUPAC name is sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate
PubChem CID141210227
Molecular FormulaC9H8F3NaO3S
Molecular Weight276.21 g/mol
Exact Mass276.00
IUPAC Namesodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1(C=CC(F)(F)F)C=CC=CC1.[Na+]
InChIInChI=1S/C9H9F3O3S.Na/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8;/h1-4,6-7H,5H2,(H,13,14,15);/q;+1/p-1
InChIKeyXTBBCWSSYUJIEZ-UHFFFAOYSA-M
XLogP-1.09
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 5-1.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium p-xylene sulfonate
CID 129649698
1-Methylsulfonyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70892344
3-(Trifluoromethyl)cyclohexa-1,5-diene-1-sulfonyl chloride
CID 87084600
5-Methyl-2-(trifluoromethylsulfonyl)cyclohexa-1,3-diene
CID 89965459
2,2,2-Trifluoroethyl 3-methylcyclohexa-1,5-diene-1-sulfonate
CID 90296707
5-Sulfonyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 141039277
1-(3,3,3-Trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonamide
CID 141210226
Sodium 1-(3,3,3-trifluoropropyl)cyclohexa-2,4-diene-1-sulfonate
CID 141329153
4-Fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl fluoride
CID 150475144
4-Fluoro-4-methylcyclohexa-1,5-diene-1-sulfonyl chloride
CID 153970306
Sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate
CID 159045735
4-Fluoro-1-methylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 162026697

Frequently Asked Questions

What is the IUPAC name of sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate (CID 141210227) is sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate is O=S(=O)([O-])C1(C=CC(F)(F)F)C=CC=CC1.[Na+].
What is the InChIKey of sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate?
The InChIKey is XTBBCWSSYUJIEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O3S.Na/c10-9(11,12)7-6-8(16(13,14)15)4-2-1-3-5-8;/h1-4,6-7H,5H2,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate?
sodium 1-(3,3,3-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate has a molecular weight of 276.21 g/mol, XLogP of -1.09, 2 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-trifluoroprop-1-enyl)cyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 141210227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).