6-sulfonylhexanal

C6H10O3S — CID 54064815

IUPAC6-sulfonylhexanal
SMILESO=CCCCCC=S(=O)=O
InChIInChI=1S/C6H10O3S/c7-5-3-1-2-4-6-10(8)9/h5-6H,1-4H2
InChIKeyYCBQPTHDXBFTSV-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.43
Rot. Bonds5

About 6-sulfonylhexanal

6-sulfonylhexanal (PubChem CID 54064815) has the molecular formula C6H10O3S and a molecular weight of 162.21 g/mol. Its IUPAC name is 6-sulfonylhexanal.

Molecular Properties

Compound Name6-sulfonylhexanal
PubChem CID54064815
Molecular FormulaC6H10O3S
Molecular Weight162.21 g/mol
Exact Mass162.04
IUPAC Name6-sulfonylhexanal
SMILESO=CCCCCC=S(=O)=O
InChIInChI=1S/C6H10O3S/c7-5-3-1-2-4-6-10(8)9/h5-6H,1-4H2
InChIKeyYCBQPTHDXBFTSV-UHFFFAOYSA-N
XLogP0.43
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 87066655

Frequently Asked Questions

What is the IUPAC name of 6-sulfonylhexanal?
The IUPAC name of 6-sulfonylhexanal (CID 54064815) is 6-sulfonylhexanal.
What is the SMILES notation for 6-sulfonylhexanal?
The canonical SMILES for 6-sulfonylhexanal is O=CCCCCC=S(=O)=O.
What is the InChIKey of 6-sulfonylhexanal?
The InChIKey is YCBQPTHDXBFTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3S/c7-5-3-1-2-4-6-10(8)9/h5-6H,1-4H2.
What are the key properties of 6-sulfonylhexanal?
6-sulfonylhexanal has a molecular weight of 162.21 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfonylhexanal is sourced from PubChem (CID 54064815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).