1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid

C10H18F2O5S — CID 158165871

IUPAC1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid
SMILESC=C(C)C(O)OCC(CCC)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-4-5-8(6-17-9(13)7(2)3)10(11,12)18(14,15)16/h8-9,13H,2,4-6H2,1,3H3,(H,14,15,16)
InChIKeyFWVIQYPIPBJBDN-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.79
Rot. Bonds8

About 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid

1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid (PubChem CID 158165871) has the molecular formula C10H18F2O5S and a molecular weight of 288.31 g/mol. Its IUPAC name is 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid
PubChem CID158165871
Molecular FormulaC10H18F2O5S
Molecular Weight288.31 g/mol
Exact Mass288.08
IUPAC Name1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid
SMILESC=C(C)C(O)OCC(CCC)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C10H18F2O5S/c1-4-5-8(6-17-9(13)7(2)3)10(11,12)18(14,15)16/h8-9,13H,2,4-6H2,1,3H3,(H,14,15,16)
InChIKeyFWVIQYPIPBJBDN-UHFFFAOYSA-N
XLogP1.79
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
2-methyl-1-(2,2,2-trifluoroethoxy)prop-2-en-1-ol
CID 144715413
1-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-2-methylprop-2-en-1-ol
CID 15787829
diethoxy-hydroxy-methylphosphanium;trifluoromethanesulfonic acid
CID 174469995
2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 19938693
N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid
CID 157234368
(3S)-2-methyl-3-(trifluoromethyl)hex-1-ene
CID 145149361
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
1-prop-1-en-2-yloxybutan-1-ol
CID 141138090
3-(trifluoromethyl)hexyl methanesulfonate
CID 59378439
tricosane;trifluoromethanesulfonic acid
CID 161255361

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid (CID 158165871) is 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid is C=C(C)C(O)OCC(CCC)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid?
The InChIKey is FWVIQYPIPBJBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2O5S/c1-4-5-8(6-17-9(13)7(2)3)10(11,12)18(14,15)16/h8-9,13H,2,4-6H2,1,3H3,(H,14,15,16).
What are the key properties of 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid?
1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid has a molecular weight of 288.31 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[(1-hydroxy-2-methylprop-2-enoxy)methyl]pentane-1-sulfonic acid is sourced from PubChem (CID 158165871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).