2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid

C10H14F2O5S — CID 175571921

IUPAC2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCC(F)(F)CO
InChIInChI=1S/C7H8O3S.C3H6F2O2/c1-6-2-4-7(5-3-6)11(8,9)10;4-3(5,1-6)2-7/h2-5H,1H3,(H,8,9,10);6-7H,1-2H2
InChIKeyNJMHISOGVFJCKT-UHFFFAOYSA-N
MW284.28 g/mol
LogP0.85
Rot. Bonds3

About 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid

2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid (PubChem CID 175571921) has the molecular formula C10H14F2O5S and a molecular weight of 284.28 g/mol. Its IUPAC name is 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
PubChem CID175571921
Molecular FormulaC10H14F2O5S
Molecular Weight284.28 g/mol
Exact Mass284.05
IUPAC Name2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.OCC(F)(F)CO
InChIInChI=1S/C7H8O3S.C3H6F2O2/c1-6-2-4-7(5-3-6)11(8,9)10;4-3(5,1-6)2-7/h2-5H,1H3,(H,8,9,10);6-7H,1-2H2
InChIKeyNJMHISOGVFJCKT-UHFFFAOYSA-N
XLogP0.85
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(4-methylbenzenesulfonic acid)
CID 86591834
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid?
The IUPAC name of 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid (CID 175571921) is 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid?
The canonical SMILES for 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.OCC(F)(F)CO.
What is the InChIKey of 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid?
The InChIKey is NJMHISOGVFJCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C3H6F2O2/c1-6-2-4-7(5-3-6)11(8,9)10;4-3(5,1-6)2-7/h2-5H,1H3,(H,8,9,10);6-7H,1-2H2.
What are the key properties of 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid?
2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid has a molecular weight of 284.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropane-1,3-diol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 175571921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).