methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol

C11H13F5O7S — CID 87347801

IUPACmethanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol
SMILESCC(O)CO.CS(=O)(=O)O.O=C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7HF5O2.C3H8O2.CH4O3S/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;1-3(5)2-4;1-5(2,3)4/h(H,13,14);3-5H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyWHHPARKFUZIBCU-UHFFFAOYSA-N
MW384.28 g/mol
LogP0.94
Rot. Bonds2

About methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol

methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol (PubChem CID 87347801) has the molecular formula C11H13F5O7S and a molecular weight of 384.28 g/mol. Its IUPAC name is methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol.

Molecular Properties

Compound Namemethanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol
PubChem CID87347801
Molecular FormulaC11H13F5O7S
Molecular Weight384.28 g/mol
Exact Mass384.03
IUPAC Namemethanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol
SMILESCC(O)CO.CS(=O)(=O)O.O=C(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C7HF5O2.C3H8O2.CH4O3S/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;1-3(5)2-4;1-5(2,3)4/h(H,13,14);3-5H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyWHHPARKFUZIBCU-UHFFFAOYSA-N
XLogP0.94
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol?
The IUPAC name of methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol (CID 87347801) is methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol.
What is the SMILES notation for methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol?
The canonical SMILES for methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol is CC(O)CO.CS(=O)(=O)O.O=C(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol?
The InChIKey is WHHPARKFUZIBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF5O2.C3H8O2.CH4O3S/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10;1-3(5)2-4;1-5(2,3)4/h(H,13,14);3-5H,2H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol?
methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol has a molecular weight of 384.28 g/mol, XLogP of 0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;2,3,4,5,6-pentafluorobenzoic acid;propane-1,2-diol is sourced from PubChem (CID 87347801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).