4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol

C12H16FNO3S — CID 117435690

IUPAC4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol
SMILESCS(=O)(=O)c1cc(O)c(CC2CCCN2)cc1F
InChIInChI=1S/C12H16FNO3S/c1-18(16,17)12-7-11(15)8(6-10(12)13)5-9-3-2-4-14-9/h6-7,9,14-15H,2-5H2,1H3
InChIKeyPXOJSWBQBFXLCJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.23
Rot. Bonds3

About 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol

4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol (PubChem CID 117435690) has the molecular formula C12H16FNO3S and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol.

Molecular Properties

Compound Name4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol
PubChem CID117435690
Molecular FormulaC12H16FNO3S
Molecular Weight273.33 g/mol
Exact Mass273.08
IUPAC Name4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol
SMILESCS(=O)(=O)c1cc(O)c(CC2CCCN2)cc1F
InChIInChI=1S/C12H16FNO3S/c1-18(16,17)12-7-11(15)8(6-10(12)13)5-9-3-2-4-14-9/h6-7,9,14-15H,2-5H2,1H3
InChIKeyPXOJSWBQBFXLCJ-UHFFFAOYSA-N
XLogP1.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
CID 117431316
4-fluoro-5-methyl-2-(piperidin-2-ylmethyl)phenol
CID 117320372
3-fluoro-2-methylsulfonyl-4-(piperidin-2-ylmethyl)phenol
CID 117463664
5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117377108
2-[(5-chloro-2-methylsulfonylphenyl)methyl]piperidine
CID 117464516
2-[(2,3-difluoro-5-methylsulfonylphenyl)methyl]piperidine
CID 117467481
4-fluoro-2-(pyrrolidin-2-ylmethyl)phenol
CID 82606248
2-ethyl-5-methyl-4-(pyrrolidin-2-ylmethyl)phenol
CID 117313107
3,4-dimethyl-5-(piperidin-2-ylmethyl)benzene-1,2-diol
CID 117342837
2-(pyrrolidin-2-ylmethyl)benzene-1,4-diol
CID 117283565
3-fluoro-5-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117301523

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol?
The IUPAC name of 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol (CID 117435690) is 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol.
What is the SMILES notation for 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol?
The canonical SMILES for 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol is CS(=O)(=O)c1cc(O)c(CC2CCCN2)cc1F.
What is the InChIKey of 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol?
The InChIKey is PXOJSWBQBFXLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3S/c1-18(16,17)12-7-11(15)8(6-10(12)13)5-9-3-2-4-14-9/h6-7,9,14-15H,2-5H2,1H3.
What are the key properties of 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol?
4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol has a molecular weight of 273.33 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methylsulfonyl-2-(pyrrolidin-2-ylmethyl)phenol is sourced from PubChem (CID 117435690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).