[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol

C13H17F2NO4S — CID 105117541

IUPAC[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
SMILESCOCC1CCN(S(=O)(=O)c2cc(CO)cc(F)c2F)C1
InChIInChI=1S/C13H17F2NO4S/c1-20-8-9-2-3-16(6-9)21(18,19)12-5-10(7-17)4-11(14)13(12)15/h4-5,9,17H,2-3,6-8H2,1H3
InChIKeyQPITVHHCICGRHG-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.11
Rot. Bonds5

About [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol

[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol (PubChem CID 105117541) has the molecular formula C13H17F2NO4S and a molecular weight of 321.35 g/mol. Its IUPAC name is [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol.

Molecular Properties

Compound Name[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
PubChem CID105117541
Molecular FormulaC13H17F2NO4S
Molecular Weight321.35 g/mol
Exact Mass321.08
IUPAC Name[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol
SMILESCOCC1CCN(S(=O)(=O)c2cc(CO)cc(F)c2F)C1
InChIInChI=1S/C13H17F2NO4S/c1-20-8-9-2-3-16(6-9)21(18,19)12-5-10(7-17)4-11(14)13(12)15/h4-5,9,17H,2-3,6-8H2,1H3
InChIKeyQPITVHHCICGRHG-UHFFFAOYSA-N
XLogP1.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3-(methoxymethyl)pyrrolidine
CID 105118400
[3,4-difluoro-5-(2-methylmorpholin-4-yl)sulfonylphenyl]methanol
CID 105116842
1-(2-fluorophenyl)sulfonyl-3-(methoxymethyl)pyrrolidine
CID 64570512
1-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-4-ethylpiperidine
CID 105118250
3,4-difluoro-5-[3-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 105115489
2-[1-(5-amino-2,3-difluorophenyl)sulfonylpyrrolidin-3-yl]ethanol
CID 114796776
[4-[3-(methoxymethyl)piperidin-1-yl]sulfonylphenyl]methanol
CID 106589877
2-fluoro-6-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 64598521
[4-fluoro-3-(3-methoxy-4-methylpiperidin-1-yl)sulfonylphenyl]methanol
CID 102970770
2-[5-(chloromethyl)-2,3-difluorophenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 105118472
2,4-difluoro-5-[4-(methoxymethyl)piperidin-1-yl]sulfonylaniline
CID 63973249
4-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-5-methylthiophene-2-carboxylic acid
CID 64571052

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol?
The IUPAC name of [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol (CID 105117541) is [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol.
What is the SMILES notation for [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol?
The canonical SMILES for [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol is COCC1CCN(S(=O)(=O)c2cc(CO)cc(F)c2F)C1.
What is the InChIKey of [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol?
The InChIKey is QPITVHHCICGRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO4S/c1-20-8-9-2-3-16(6-9)21(18,19)12-5-10(7-17)4-11(14)13(12)15/h4-5,9,17H,2-3,6-8H2,1H3.
What are the key properties of [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol?
[3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol has a molecular weight of 321.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-difluoro-5-[3-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]methanol is sourced from PubChem (CID 105117541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).