3-bromocyclohexa-1,3-diene-1-sulfonyl chloride

C6H6BrClO2S — CID 126661079

IUPAC3-bromocyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC(Br)=CCC1
InChIInChI=1S/C6H6BrClO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h2,4H,1,3H2
InChIKeyMMHRNCOPMKYXSG-UHFFFAOYSA-N
MW257.54 g/mol
LogP2.51
Rot. Bonds1

About 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride

3-bromocyclohexa-1,3-diene-1-sulfonyl chloride (PubChem CID 126661079) has the molecular formula C6H6BrClO2S and a molecular weight of 257.54 g/mol. Its IUPAC name is 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride.

Molecular Properties

Compound Name3-bromocyclohexa-1,3-diene-1-sulfonyl chloride
PubChem CID126661079
Molecular FormulaC6H6BrClO2S
Molecular Weight257.54 g/mol
Exact Mass255.90
IUPAC Name3-bromocyclohexa-1,3-diene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C1=CC(Br)=CCC1
InChIInChI=1S/C6H6BrClO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h2,4H,1,3H2
InChIKeyMMHRNCOPMKYXSG-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.54
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride?
The IUPAC name of 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride (CID 126661079) is 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride.
What is the SMILES notation for 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride?
The canonical SMILES for 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride is O=S(=O)(Cl)C1=CC(Br)=CCC1.
What is the InChIKey of 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride?
The InChIKey is MMHRNCOPMKYXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrClO2S/c7-5-2-1-3-6(4-5)11(8,9)10/h2,4H,1,3H2.
What are the key properties of 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride?
3-bromocyclohexa-1,3-diene-1-sulfonyl chloride has a molecular weight of 257.54 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromocyclohexa-1,3-diene-1-sulfonyl chloride is sourced from PubChem (CID 126661079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).