ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate

C6H14O9S3 — CID 141029816

IUPACethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate
SMILESCCS(=O)(=O)OOS(=O)(=O)CCCOS(C)(=O)=O
InChIInChI=1S/C6H14O9S3/c1-3-17(9,10)14-15-18(11,12)6-4-5-13-16(2,7)8/h3-6H2,1-2H3
InChIKeyFYIPWIPFLRHSJC-UHFFFAOYSA-N
MW326.37 g/mol
LogP-1.02
Rot. Bonds9

About ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate

ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate (PubChem CID 141029816) has the molecular formula C6H14O9S3 and a molecular weight of 326.37 g/mol. Its IUPAC name is ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate.

Molecular Properties

Compound Nameethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate
PubChem CID141029816
Molecular FormulaC6H14O9S3
Molecular Weight326.37 g/mol
Exact Mass325.98
IUPAC Nameethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate
SMILESCCS(=O)(=O)OOS(=O)(=O)CCCOS(C)(=O)=O
InChIInChI=1S/C6H14O9S3/c1-3-17(9,10)14-15-18(11,12)6-4-5-13-16(2,7)8/h3-6H2,1-2H3
InChIKeyFYIPWIPFLRHSJC-UHFFFAOYSA-N
XLogP-1.02
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
methane;pentyl methanesulfonate
CID 158804088
3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
prop-2-ynyl 5-methylsulfonyloxypentane-1-sulfonate
CID 89235340
3-methoxypropyl methanesulfonate
CID 11693963
3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952
8-ethoxyoctyl methanesulfonate
CID 139711328
methyl 2-methylsulfonyloxyethanesulfonate
CID 170321655
3-ethylsulfanylpropyl methanesulfonate
CID 127013584
4-(2-methylbutoxy)butyl methanesulfonate
CID 91199402
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
[(4S)-4-methylhexyl] methanesulfonate
CID 57146796

Frequently Asked Questions

What is the IUPAC name of ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate?
The IUPAC name of ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate (CID 141029816) is ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate.
What is the SMILES notation for ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate?
The canonical SMILES for ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate is CCS(=O)(=O)OOS(=O)(=O)CCCOS(C)(=O)=O.
What is the InChIKey of ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate?
The InChIKey is FYIPWIPFLRHSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O9S3/c1-3-17(9,10)14-15-18(11,12)6-4-5-13-16(2,7)8/h3-6H2,1-2H3.
What are the key properties of ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate?
ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate has a molecular weight of 326.37 g/mol, XLogP of -1.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfonyloxy 3-methylsulfonyloxypropane-1-sulfonate is sourced from PubChem (CID 141029816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).