ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate

C38H84F2O24S4 — CID 159832359

IUPACethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate
SMILESCC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCS(=O)(=O)OC.CCS(=O)(=O)OC.CCS(=O)(=O)OC.COS(=O)(=O)C(C)(F)F
InChIInChI=1S/6C4H8O2.C3H6F2O3S.3C3H8O3S.C2H6/c6*1-3-4(5)6-2;1-3(4,5)9(6,7)8-2;3*1-3-7(4,5)6-2;1-2/h6*3H2,1-2H3;1-2H3;3*3H2,1-2H3;1-2H3
InChIKeyNNPRCJDEOLFKCR-UHFFFAOYSA-N
MW1091.33 g/mol
LogP4.97
Rot. Bonds14

About ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate

ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate (PubChem CID 159832359) has the molecular formula C38H84F2O24S4 and a molecular weight of 1091.33 g/mol. Its IUPAC name is ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate.

Molecular Properties

Compound Nameethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate
PubChem CID159832359
Molecular FormulaC38H84F2O24S4
Molecular Weight1091.33 g/mol
Exact Mass1090.42
IUPAC Nameethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate
SMILESCC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCS(=O)(=O)OC.CCS(=O)(=O)OC.CCS(=O)(=O)OC.COS(=O)(=O)C(C)(F)F
InChIInChI=1S/6C4H8O2.C3H6F2O3S.3C3H8O3S.C2H6/c6*1-3-4(5)6-2;1-3(4,5)9(6,7)8-2;3*1-3-7(4,5)6-2;1-2/h6*3H2,1-2H3;1-2H3;3*3H2,1-2H3;1-2H3
InChIKeyNNPRCJDEOLFKCR-UHFFFAOYSA-N
XLogP4.97
TPSA331.28 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.33
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl propanoate;sulfuryl difluoride
CID 146421317
methyl methanesulfonate;methyl propanoate
CID 174856082
lithium;hydride;methyl propanoate
CID 174158387
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
CID 45052167
CID 45052167
methyl propanoate;trichlorostannane
CID 174538862
formic acid;methyl propanoate
CID 161212628
methyl 3-methoxysulfonylpropanoate
CID 11019488
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792
1-hydroxypropan-2-one;methane;methyl propanoate
CID 162000894

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate?
The IUPAC name of ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate (CID 159832359) is ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate.
What is the SMILES notation for ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate?
The canonical SMILES for ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate is CC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCC(=O)OC.CCS(=O)(=O)OC.CCS(=O)(=O)OC.CCS(=O)(=O)OC.COS(=O)(=O)C(C)(F)F.
What is the InChIKey of ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate?
The InChIKey is NNPRCJDEOLFKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H8O2.C3H6F2O3S.3C3H8O3S.C2H6/c6*1-3-4(5)6-2;1-3(4,5)9(6,7)8-2;3*1-3-7(4,5)6-2;1-2/h6*3H2,1-2H3;1-2H3;3*3H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate?
ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate has a molecular weight of 1091.33 g/mol, XLogP of 4.97, 14 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 1,1-difluoroethanesulfonate;methyl ethanesulfonate;methyl propanoate is sourced from PubChem (CID 159832359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).