sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate

C9H8F3NaO3S — CID 159045735

IUPACsodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1C=CC=CC1=CCC(F)(F)F.[Na+]
InChIInChI=1S/C9H9F3O3S.Na/c10-9(11,12)6-5-7-3-1-2-4-8(7)16(13,14)15;/h1-5,8H,6H2,(H,13,14,15);/q;+1/p-1
InChIKeyRVWDCMZHFPYQID-UHFFFAOYSA-M
MW276.21 g/mol
LogP-1.09
Rot. Bonds2

About sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate

sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate (PubChem CID 159045735) has the molecular formula C9H8F3NaO3S and a molecular weight of 276.21 g/mol. Its IUPAC name is sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate.

Molecular Properties

Compound Namesodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate
PubChem CID159045735
Molecular FormulaC9H8F3NaO3S
Molecular Weight276.21 g/mol
Exact Mass276.00
IUPAC Namesodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate
SMILESO=S(=O)([O-])C1C=CC=CC1=CCC(F)(F)F.[Na+]
InChIInChI=1S/C9H9F3O3S.Na/c10-9(11,12)6-5-7-3-1-2-4-8(7)16(13,14)15;/h1-5,8H,6H2,(H,13,14,15);/q;+1/p-1
InChIKeyRVWDCMZHFPYQID-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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate?
The IUPAC name of sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate (CID 159045735) is sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate.
What is the SMILES notation for sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate?
The canonical SMILES for sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate is O=S(=O)([O-])C1C=CC=CC1=CCC(F)(F)F.[Na+].
What is the InChIKey of sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate?
The InChIKey is RVWDCMZHFPYQID-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9F3O3S.Na/c10-9(11,12)6-5-7-3-1-2-4-8(7)16(13,14)15;/h1-5,8H,6H2,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate?
sodium 6-(3,3,3-trifluoropropylidene)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 6-(3,3,3-trifluoropropylidene)cyclohexa-2,4-diene-1-sulfonate is sourced from PubChem (CID 159045735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).