1-cyclohexyloctan-2-yl hydrogen sulfite

C14H28O3S — CID 176893833

IUPAC1-cyclohexyloctan-2-yl hydrogen sulfite
SMILESCCCCCCC(CC1CCCCC1)OS(=O)O
InChIInChI=1S/C14H28O3S/c1-2-3-4-8-11-14(17-18(15)16)12-13-9-6-5-7-10-13/h13-14H,2-12H2,1H3,(H,15,16)
InChIKeyGLAUONMVUJXBNV-UHFFFAOYSA-N
MW276.44 g/mol
LogP4.45
Rot. Bonds9

About 1-cyclohexyloctan-2-yl hydrogen sulfite

1-cyclohexyloctan-2-yl hydrogen sulfite (PubChem CID 176893833) has the molecular formula C14H28O3S and a molecular weight of 276.44 g/mol. Its IUPAC name is 1-cyclohexyloctan-2-yl hydrogen sulfite.

Molecular Properties

Compound Name1-cyclohexyloctan-2-yl hydrogen sulfite
PubChem CID176893833
Molecular FormulaC14H28O3S
Molecular Weight276.44 g/mol
Exact Mass276.18
IUPAC Name1-cyclohexyloctan-2-yl hydrogen sulfite
SMILESCCCCCCC(CC1CCCCC1)OS(=O)O
InChIInChI=1S/C14H28O3S/c1-2-3-4-8-11-14(17-18(15)16)12-13-9-6-5-7-10-13/h13-14H,2-12H2,1H3,(H,15,16)
InChIKeyGLAUONMVUJXBNV-UHFFFAOYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloctan-2-yl hydrogen sulfite?
The IUPAC name of 1-cyclohexyloctan-2-yl hydrogen sulfite (CID 176893833) is 1-cyclohexyloctan-2-yl hydrogen sulfite.
What is the SMILES notation for 1-cyclohexyloctan-2-yl hydrogen sulfite?
The canonical SMILES for 1-cyclohexyloctan-2-yl hydrogen sulfite is CCCCCCC(CC1CCCCC1)OS(=O)O.
What is the InChIKey of 1-cyclohexyloctan-2-yl hydrogen sulfite?
The InChIKey is GLAUONMVUJXBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3S/c1-2-3-4-8-11-14(17-18(15)16)12-13-9-6-5-7-10-13/h13-14H,2-12H2,1H3,(H,15,16).
What are the key properties of 1-cyclohexyloctan-2-yl hydrogen sulfite?
1-cyclohexyloctan-2-yl hydrogen sulfite has a molecular weight of 276.44 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloctan-2-yl hydrogen sulfite is sourced from PubChem (CID 176893833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).