[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol

C12H17FO4S — CID 107690484

IUPAC[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
SMILESCCS(=O)(=O)CCCOc1ccc(CO)cc1F
InChIInChI=1S/C12H17FO4S/c1-2-18(15,16)7-3-6-17-12-5-4-10(9-14)8-11(12)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyNPSUFACNQPSEHQ-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.52
Rot. Bonds7

About [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol

[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol (PubChem CID 107690484) has the molecular formula C12H17FO4S and a molecular weight of 276.33 g/mol. Its IUPAC name is [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
PubChem CID107690484
Molecular FormulaC12H17FO4S
Molecular Weight276.33 g/mol
Exact Mass276.08
IUPAC Name[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol
SMILESCCS(=O)(=O)CCCOc1ccc(CO)cc1F
InChIInChI=1S/C12H17FO4S/c1-2-18(15,16)7-3-6-17-12-5-4-10(9-14)8-11(12)13/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyNPSUFACNQPSEHQ-UHFFFAOYSA-N
XLogP1.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-tert-butylsulfonylethoxy)-3-fluorophenyl]methanol
CID 107690715
[3-chloro-4-(3-ethylsulfonylpropoxy)phenyl]methanol
CID 65098173
4-(bromomethyl)-1-(2-ethylsulfonylethoxy)-2-fluorobenzene
CID 107691526
[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]methanol
CID 107690943
N-ethyl-3-[2-fluoro-4-(hydroxymethyl)phenoxy]propanamide
CID 107690752
[3-fluoro-4-(3-phenoxypropoxy)phenyl]methanol
CID 107690963
2-[3-(4-bromo-2-fluorophenoxy)propylsulfonyl]ethanol
CID 167809152
[4-(ethoxymethoxy)-3-fluorophenyl]methanol
CID 107690890
[3-fluoro-4-(2-methylidenebutoxy)phenyl]methanol
CID 107690695
[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320226
[4-(2-cyclohexylethoxy)-3-fluorophenyl]methanol
CID 114191393
4-(bromomethyl)-2-fluoro-1-(2-methylsulfonylethoxy)benzene
CID 107691591

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol?
The IUPAC name of [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol (CID 107690484) is [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol.
What is the SMILES notation for [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol?
The canonical SMILES for [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol is CCS(=O)(=O)CCCOc1ccc(CO)cc1F.
What is the InChIKey of [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol?
The InChIKey is NPSUFACNQPSEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4S/c1-2-18(15,16)7-3-6-17-12-5-4-10(9-14)8-11(12)13/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol?
[4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol has a molecular weight of 276.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethylsulfonylpropoxy)-3-fluorophenyl]methanol is sourced from PubChem (CID 107690484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).