methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate

C15H29F3O5S — CID 172762132

IUPACmethanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCC(C)(C)OC(=O)C(F)(F)F.CS(=O)(=O)O
InChIInChI=1S/C14H25F3O2.CH4O3S/c1-4-5-6-7-8-9-10-11-13(2,3)19-12(18)14(15,16)17;1-5(2,3)4/h4-11H2,1-3H3;1H3,(H,2,3,4)
InChIKeyLVEOFEPISSBFEZ-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.52
Rot. Bonds9

About methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate

methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate (PubChem CID 172762132) has the molecular formula C15H29F3O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate
PubChem CID172762132
Molecular FormulaC15H29F3O5S
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Namemethanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate
SMILESCCCCCCCCCC(C)(C)OC(=O)C(F)(F)F.CS(=O)(=O)O
InChIInChI=1S/C14H25F3O2.CH4O3S/c1-4-5-6-7-8-9-10-11-13(2,3)19-12(18)14(15,16)17;1-5(2,3)4/h4-11H2,1-3H3;1H3,(H,2,3,4)
InChIKeyLVEOFEPISSBFEZ-UHFFFAOYSA-N
XLogP4.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 87600511
CID 87600511
methyl 2,2-difluoroheptadecanoate
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methyl 2,2-difluorodecanoate
CID 22025599
2-methyloctan-2-yl 2-bromoacetate
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2-methyloctan-2-yl 3-hydroxypropanoate
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2-methyltriacontan-2-yl 2-methylprop-2-enoate
CID 21364873
tricosane;trifluoromethanesulfonic acid
CID 161255361
2-methyloctan-2-yl 2-methylbut-2-enoate
CID 91346292
tricosyl 2,2,2-trifluoroacetate
CID 14574257

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate (CID 172762132) is methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate is CCCCCCCCCC(C)(C)OC(=O)C(F)(F)F.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is LVEOFEPISSBFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3O2.CH4O3S/c1-4-5-6-7-8-9-10-11-13(2,3)19-12(18)14(15,16)17;1-5(2,3)4/h4-11H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate?
methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 378.45 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2-methylundecan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 172762132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).