4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride

C9H17FO5S — CID 24988527

IUPAC4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride
SMILESCC1(CO)OCC(CCCCS(=O)(=O)F)O1
InChIInChI=1S/C9H17FO5S/c1-9(7-11)14-6-8(15-9)4-2-3-5-16(10,12)13/h8,11H,2-7H2,1H3
InChIKeyOXAXNVFTEVQUPC-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.58
Rot. Bonds6

About 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride

4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride (PubChem CID 24988527) has the molecular formula C9H17FO5S and a molecular weight of 256.29 g/mol. Its IUPAC name is 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride.

Molecular Properties

Compound Name4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride
PubChem CID24988527
Molecular FormulaC9H17FO5S
Molecular Weight256.29 g/mol
Exact Mass256.08
IUPAC Name4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride
SMILESCC1(CO)OCC(CCCCS(=O)(=O)F)O1
InChIInChI=1S/C9H17FO5S/c1-9(7-11)14-6-8(15-9)4-2-3-5-16(10,12)13/h8,11H,2-7H2,1H3
InChIKeyOXAXNVFTEVQUPC-UHFFFAOYSA-N
XLogP0.58
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride?
The IUPAC name of 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride (CID 24988527) is 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride.
What is the SMILES notation for 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride?
The canonical SMILES for 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride is CC1(CO)OCC(CCCCS(=O)(=O)F)O1.
What is the InChIKey of 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride?
The InChIKey is OXAXNVFTEVQUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FO5S/c1-9(7-11)14-6-8(15-9)4-2-3-5-16(10,12)13/h8,11H,2-7H2,1H3.
What are the key properties of 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride?
4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride has a molecular weight of 256.29 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(hydroxymethyl)-2-methyl-1,3-dioxolan-4-yl]butane-1-sulfonyl fluoride is sourced from PubChem (CID 24988527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).