pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate

C9H16O6S — CID 87125701

IUPACpentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C9H16O6S/c1-2-3-4-5-14-16(11,12)7-8-6-13-9(10)15-8/h8H,2-7H2,1H3
InChIKeyZVNMOHHAJQZSLJ-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.06
Rot. Bonds7

About pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate

pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (PubChem CID 87125701) has the molecular formula C9H16O6S and a molecular weight of 252.29 g/mol. Its IUPAC name is pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.

Molecular Properties

Compound Namepentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
PubChem CID87125701
Molecular FormulaC9H16O6S
Molecular Weight252.29 g/mol
Exact Mass252.07
IUPAC Namepentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C9H16O6S/c1-2-3-4-5-14-16(11,12)7-8-6-13-9(10)15-8/h8H,2-7H2,1H3
InChIKeyZVNMOHHAJQZSLJ-UHFFFAOYSA-N
XLogP1.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The IUPAC name of pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (CID 87125701) is pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.
What is the SMILES notation for pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The canonical SMILES for pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is CCCCCOS(=O)(=O)CC1COC(=O)O1.
What is the InChIKey of pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The InChIKey is ZVNMOHHAJQZSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6S/c1-2-3-4-5-14-16(11,12)7-8-6-13-9(10)15-8/h8H,2-7H2,1H3.
What are the key properties of pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate has a molecular weight of 252.29 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is sourced from PubChem (CID 87125701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).