4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one

C10H11BrO3S2 — CID 117037255

IUPAC4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one
SMILESO=C1CCC(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H11BrO3S2/c11-9-5-6-10(15-9)16(13,14)8-3-1-7(12)2-4-8/h5-6,8H,1-4H2
InChIKeyKRKJJIUAPXQPEK-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.80
Rot. Bonds2

About 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one

4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one (PubChem CID 117037255) has the molecular formula C10H11BrO3S2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one.

Molecular Properties

Compound Name4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one
PubChem CID117037255
Molecular FormulaC10H11BrO3S2
Molecular Weight323.23 g/mol
Exact Mass321.93
IUPAC Name4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one
SMILESO=C1CCC(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C10H11BrO3S2/c11-9-5-6-10(15-9)16(13,14)8-3-1-7(12)2-4-8/h5-6,8H,1-4H2
InChIKeyKRKJJIUAPXQPEK-UHFFFAOYSA-N
XLogP2.80
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one?
The IUPAC name of 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one (CID 117037255) is 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one.
What is the SMILES notation for 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one?
The canonical SMILES for 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one is O=C1CCC(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one?
The InChIKey is KRKJJIUAPXQPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S2/c11-9-5-6-10(15-9)16(13,14)8-3-1-7(12)2-4-8/h5-6,8H,1-4H2.
What are the key properties of 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one?
4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one has a molecular weight of 323.23 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromothiophen-2-yl)sulfonylcyclohexan-1-one is sourced from PubChem (CID 117037255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).