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

C10H18O6S — CID 87125752

IUPAChexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C10H18O6S/c1-2-3-4-5-6-15-17(12,13)8-9-7-14-10(11)16-9/h9H,2-8H2,1H3
InChIKeyWULNPMAGBASLJL-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.45
Rot. Bonds8

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

hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (PubChem CID 87125752) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.

Molecular Properties

Compound Namehexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
PubChem CID87125752
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Namehexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
SMILESCCCCCCOS(=O)(=O)CC1COC(=O)O1
InChIInChI=1S/C10H18O6S/c1-2-3-4-5-6-15-17(12,13)8-9-7-14-10(11)16-9/h9H,2-8H2,1H3
InChIKeyWULNPMAGBASLJL-UHFFFAOYSA-N
XLogP1.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.45
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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Related Compounds

(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
(2-oxo-1,3-dioxolan-4-yl)methyl butane-1-sulfonate;(2-oxo-1,3-dioxolan-4-yl)methyl propane-1-sulfonate
CID 162005537
[(4S)-2-oxo-1,3-dioxolan-4-yl]methyl dodecanoate
CID 10334978
4-butyl-1,3-dioxolan-2-one
CID 162009451
cycloheptyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate
CID 87125658
N,N-dimethylformamide;4-ethyl-1,3-dioxolan-2-one
CID 174867976
(2-oxo-1,3-dioxolan-4-yl)methyl N,N-dioctylcarbamate
CID 66882543
pentyl ethanesulfonate
CID 19609002
dimethyl carbonate;4-ethyl-1,3-dioxolan-2-one
CID 174821421
(4-ethylcyclohexyl)methanol;4-ethyl-1,3-dioxolan-2-one;heptan-1-ol;pentan-1-ol;1-propoxybutane;2-propoxyethanol
CID 159428905

Frequently Asked Questions

What is the IUPAC name of hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The IUPAC name of hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate (CID 87125752) is hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate.
What is the SMILES notation for hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The canonical SMILES for hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is CCCCCCOS(=O)(=O)CC1COC(=O)O1.
What is the InChIKey of hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
The InChIKey is WULNPMAGBASLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-2-3-4-5-6-15-17(12,13)8-9-7-14-10(11)16-9/h9H,2-8H2,1H3.
What are the key properties of hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate?
hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate has a molecular weight of 266.31 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (2-oxo-1,3-dioxolan-4-yl)methanesulfonate is sourced from PubChem (CID 87125752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).