1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride

C9H17FO4S — CID 174515171

IUPAC1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride
SMILESCC(CCC=CO)C(CCO)S(=O)(=O)F
InChIInChI=1S/C9H17FO4S/c1-8(4-2-3-6-11)9(5-7-12)15(10,13)14/h3,6,8-9,11-12H,2,4-5,7H2,1H3
InChIKeyFKZAZEZNQZSKPK-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.52
Rot. Bonds7

About 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride

1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride (PubChem CID 174515171) has the molecular formula C9H17FO4S and a molecular weight of 240.30 g/mol. Its IUPAC name is 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride.

Molecular Properties

Compound Name1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride
PubChem CID174515171
Molecular FormulaC9H17FO4S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Name1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride
SMILESCC(CCC=CO)C(CCO)S(=O)(=O)F
InChIInChI=1S/C9H17FO4S/c1-8(4-2-3-6-11)9(5-7-12)15(10,13)14/h3,6,8-9,11-12H,2,4-5,7H2,1H3
InChIKeyFKZAZEZNQZSKPK-UHFFFAOYSA-N
XLogP1.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride?
The IUPAC name of 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride (CID 174515171) is 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride.
What is the SMILES notation for 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride?
The canonical SMILES for 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride is CC(CCC=CO)C(CCO)S(=O)(=O)F.
What is the InChIKey of 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride?
The InChIKey is FKZAZEZNQZSKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S/c1-8(4-2-3-6-11)9(5-7-12)15(10,13)14/h3,6,8-9,11-12H,2,4-5,7H2,1H3.
What are the key properties of 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride?
1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride has a molecular weight of 240.30 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dihydroxy-4-methyloct-7-ene-3-sulfonyl fluoride is sourced from PubChem (CID 174515171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).