butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)

C10H24F2O8S2 — CID 87128346

IUPACbutane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)
SMILESCC(C)(F)S(=O)(=O)O.CC(C)(F)S(=O)(=O)O.CCC(O)CO
InChIInChI=1S/C4H10O2.2C3H7FO3S/c1-2-4(6)3-5;2*1-3(2,4)8(5,6)7/h4-6H,2-3H2,1H3;2*1-2H3,(H,5,6,7)
InChIKeyYRNCMMFWSNOJAW-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.91
Rot. Bonds4

About butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)

butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid) (PubChem CID 87128346) has the molecular formula C10H24F2O8S2 and a molecular weight of 374.42 g/mol. Its IUPAC name is butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid).

Molecular Properties

Compound Namebutane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)
PubChem CID87128346
Molecular FormulaC10H24F2O8S2
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namebutane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)
SMILESCC(C)(F)S(=O)(=O)O.CC(C)(F)S(=O)(=O)O.CCC(O)CO
InChIInChI=1S/C4H10O2.2C3H7FO3S/c1-2-4(6)3-5;2*1-3(2,4)8(5,6)7/h4-6H,2-3H2,1H3;2*1-2H3,(H,5,6,7)
InChIKeyYRNCMMFWSNOJAW-UHFFFAOYSA-N
XLogP0.91
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
butane-1,2-diol;methane
CID 158754649
butane-1,2-diol;hydrochloride
CID 141185193
butane-1,2-diol;propane-1,1-diol
CID 87697932
butane-1,2-diol;bis(ditert-butylphosphinic acid)
CID 87841531
acetic acid;butane-1,2-diol
CID 71357816
methanesulfonic acid;propane-1,2,3-triol
CID 71359937
propane-1,2,3-triol;tris(2,2,2-trifluoroethanesulfonic acid)
CID 173057629
benzenesulfonic acid;benzoic acid;butane-1,2-diol
CID 90416599
butane-1,2-diol;bis(nitric acid)
CID 86200178
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
2-(2,3-dihydroxypropoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021584

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)?
The IUPAC name of butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid) (CID 87128346) is butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid).
What is the SMILES notation for butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)?
The canonical SMILES for butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid) is CC(C)(F)S(=O)(=O)O.CC(C)(F)S(=O)(=O)O.CCC(O)CO.
What is the InChIKey of butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)?
The InChIKey is YRNCMMFWSNOJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2C3H7FO3S/c1-2-4(6)3-5;2*1-3(2,4)8(5,6)7/h4-6H,2-3H2,1H3;2*1-2H3,(H,5,6,7).
What are the key properties of butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)?
butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid) has a molecular weight of 374.42 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid) is sourced from PubChem (CID 87128346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).