3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride

C9H17FO4S — CID 88803898

IUPAC3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride
SMILESC=CC(O)CC(C)C(O)CCS(=O)(=O)F
InChIInChI=1S/C9H17FO4S/c1-3-8(11)6-7(2)9(12)4-5-15(10,13)14/h3,7-9,11-12H,1,4-6H2,2H3
InChIKeyMNTFMPWSRMHDQU-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.61
Rot. Bonds7

About 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride

3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride (PubChem CID 88803898) has the molecular formula C9H17FO4S and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride.

Molecular Properties

Compound Name3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride
PubChem CID88803898
Molecular FormulaC9H17FO4S
Molecular Weight240.30 g/mol
Exact Mass240.08
IUPAC Name3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride
SMILESC=CC(O)CC(C)C(O)CCS(=O)(=O)F
InChIInChI=1S/C9H17FO4S/c1-3-8(11)6-7(2)9(12)4-5-15(10,13)14/h3,7-9,11-12H,1,4-6H2,2H3
InChIKeyMNTFMPWSRMHDQU-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride?
The IUPAC name of 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride (CID 88803898) is 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride.
What is the SMILES notation for 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride?
The canonical SMILES for 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride is C=CC(O)CC(C)C(O)CCS(=O)(=O)F.
What is the InChIKey of 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride?
The InChIKey is MNTFMPWSRMHDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO4S/c1-3-8(11)6-7(2)9(12)4-5-15(10,13)14/h3,7-9,11-12H,1,4-6H2,2H3.
What are the key properties of 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride?
3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride has a molecular weight of 240.30 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dihydroxy-4-methyloct-7-ene-1-sulfonyl fluoride is sourced from PubChem (CID 88803898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).