(1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid

C4H6FNO5S2 — CID 130266394

IUPAC(1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)/C=C/C=C/NS(=O)(=O)F
InChIInChI=1S/C4H6FNO5S2/c5-13(10,11)6-3-1-2-4-12(7,8)9/h1-4,6H,(H,7,8,9)/b3-1+,4-2+
InChIKeyPNPQJGQNHLOXKA-ZPUQHVIOSA-N
MW231.23 g/mol
LogP-0.29
Rot. Bonds4

About (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid

(1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid (PubChem CID 130266394) has the molecular formula C4H6FNO5S2 and a molecular weight of 231.23 g/mol. Its IUPAC name is (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid.

Molecular Properties

Compound Name(1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid
PubChem CID130266394
Molecular FormulaC4H6FNO5S2
Molecular Weight231.23 g/mol
Exact Mass230.97
IUPAC Name(1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid
SMILESO=S(=O)(O)/C=C/C=C/NS(=O)(=O)F
InChIInChI=1S/C4H6FNO5S2/c5-13(10,11)6-3-1-2-4-12(7,8)9/h1-4,6H,(H,7,8,9)/b3-1+,4-2+
InChIKeyPNPQJGQNHLOXKA-ZPUQHVIOSA-N
XLogP-0.29
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-prop-1-ene-1-sulfonic acid
CID 59687204
fluorosulfonylsulfamic acid
CID 140798090
(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-sulfonic acid
CID 142857345
lanthanum;sulfurofluoridic acid
CID 173300480
CID 159180001
CID 159180001
(E)-2-(methylamino)ethenesulfonyl fluoride
CID 170359155
(E)-3-aminoprop-1-ene-1-sulfonic acid
CID 87091905
(E)-3-oxobut-1-ene-1-sulfonic acid
CID 23464061
CID 161089433
CID 161089433
alumane;copper;sulfuric acid
CID 173042955
copper;sulfuric acid;hydrochloride
CID 175285383
hydrogen peroxide;sulfuryl difluoride
CID 175008946

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid?
The IUPAC name of (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid (CID 130266394) is (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid.
What is the SMILES notation for (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid?
The canonical SMILES for (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid is O=S(=O)(O)/C=C/C=C/NS(=O)(=O)F.
What is the InChIKey of (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid?
The InChIKey is PNPQJGQNHLOXKA-ZPUQHVIOSA-N. The full InChI is InChI=1S/C4H6FNO5S2/c5-13(10,11)6-3-1-2-4-12(7,8)9/h1-4,6H,(H,7,8,9)/b3-1+,4-2+.
What are the key properties of (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid?
(1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid has a molecular weight of 231.23 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-(fluorosulfonylamino)buta-1,3-diene-1-sulfonic acid is sourced from PubChem (CID 130266394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).