(Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide

C10H14Br2F4O7S3 — CID 158162251

IUPAC(Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide
SMILESBrC/C=C\CBr.O=S(=O)(F)C/C=C\CF.O=S1(=O)OCC1(F)F.O=S=O
InChIInChI=1S/C4H6Br2.C4H6F2O2S.C2H2F2O3S.O2S/c5-3-1-2-4-6;5-3-1-2-4-9(6,7)8;3-2(4)1-7-8(2,5)6;1-3-2/h1-2H,3-4H2;1-2H,3-4H2;1H2;/b2*2-1-;;
InChIKeyFWKKUSULUHDAOV-SUXDNRKISA-N
MW578.22 g/mol
LogP2.41
Rot. Bonds5

About (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide

(Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide (PubChem CID 158162251) has the molecular formula C10H14Br2F4O7S3 and a molecular weight of 578.22 g/mol. Its IUPAC name is (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide.

Molecular Properties

Compound Name(Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide
PubChem CID158162251
Molecular FormulaC10H14Br2F4O7S3
Molecular Weight578.22 g/mol
Exact Mass575.82
IUPAC Name(Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide
SMILESBrC/C=C\CBr.O=S(=O)(F)C/C=C\CF.O=S1(=O)OCC1(F)F.O=S=O
InChIInChI=1S/C4H6Br2.C4H6F2O2S.C2H2F2O3S.O2S/c5-3-1-2-4-6;5-3-1-2-4-9(6,7)8;3-2(4)1-7-8(2,5)6;1-3-2/h1-2H,3-4H2;1-2H,3-4H2;1H2;/b2*2-1-;;
InChIKeyFWKKUSULUHDAOV-SUXDNRKISA-N
XLogP2.41
TPSA111.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.22
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide?
The IUPAC name of (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide (CID 158162251) is (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide.
What is the SMILES notation for (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide?
The canonical SMILES for (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide is BrC/C=C\CBr.O=S(=O)(F)C/C=C\CF.O=S1(=O)OCC1(F)F.O=S=O.
What is the InChIKey of (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide?
The InChIKey is FWKKUSULUHDAOV-SUXDNRKISA-N. The full InChI is InChI=1S/C4H6Br2.C4H6F2O2S.C2H2F2O3S.O2S/c5-3-1-2-4-6;5-3-1-2-4-9(6,7)8;3-2(4)1-7-8(2,5)6;1-3-2/h1-2H,3-4H2;1-2H,3-4H2;1H2;/b2*2-1-;;.
What are the key properties of (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide?
(Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide has a molecular weight of 578.22 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,4-dibromobut-2-ene;3,3-difluorooxathietane 2,2-dioxide;(Z)-4-fluorobut-2-ene-1-sulfonyl fluoride;sulfur dioxide is sourced from PubChem (CID 158162251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).