2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol

C14H21FO3S — CID 106734373

IUPAC2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol
SMILESCCCS(=O)(=O)CCC(CO)Cc1cccc(F)c1
InChIInChI=1S/C14H21FO3S/c1-2-7-19(17,18)8-6-13(11-16)9-12-4-3-5-14(15)10-12/h3-5,10,13,16H,2,6-9,11H2,1H3
InChIKeyBMKZFWIMOQNSTC-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.19
Rot. Bonds8

About 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol

2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol (PubChem CID 106734373) has the molecular formula C14H21FO3S and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol
PubChem CID106734373
Molecular FormulaC14H21FO3S
Molecular Weight288.38 g/mol
Exact Mass288.12
IUPAC Name2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol
SMILESCCCS(=O)(=O)CCC(CO)Cc1cccc(F)c1
InChIInChI=1S/C14H21FO3S/c1-2-7-19(17,18)8-6-13(11-16)9-12-4-3-5-14(15)10-12/h3-5,10,13,16H,2,6-9,11H2,1H3
InChIKeyBMKZFWIMOQNSTC-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
2-[(4-chlorophenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734361
2-[(3-fluorophenyl)methyl]-5,5-dimethylhexan-1-ol
CID 66059277
5-ethylsulfonyl-1-(3-fluorophenyl)pentan-2-ol
CID 65095282
5-ethylsulfonyl-2-[(3-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 65097069
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
2-[(2-methoxyphenyl)methyl]-4-propylsulfonylbutan-1-ol
CID 106734391
1-[2-(chloromethyl)pentyl]-3-fluorobenzene
CID 66034090
4-ethylsulfonyl-2-(3-fluorophenyl)butan-1-ol
CID 79431449
2-[(4-fluoro-2-methylphenyl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 114349827
(2R)-1-(3-fluorophenyl)pentan-2-ol
CID 89187255
2-[(3,5-difluorophenyl)methyl]pentan-1-ol
CID 105410780

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol (CID 106734373) is 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol is CCCS(=O)(=O)CCC(CO)Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
The InChIKey is BMKZFWIMOQNSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO3S/c1-2-7-19(17,18)8-6-13(11-16)9-12-4-3-5-14(15)10-12/h3-5,10,13,16H,2,6-9,11H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol?
2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol has a molecular weight of 288.38 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-4-propylsulfonylbutan-1-ol is sourced from PubChem (CID 106734373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).