1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol

C16H17FO4S — CID 47560288

IUPAC1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol
SMILESO=S(=O)(Cc1cccc(F)c1)CC(O)COc1ccccc1
InChIInChI=1S/C16H17FO4S/c17-14-6-4-5-13(9-14)11-22(19,20)12-15(18)10-21-16-7-2-1-3-8-16/h1-9,15,18H,10-12H2
InChIKeyBTWDNKPIYJGHSS-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.18
Rot. Bonds7

About 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol

1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol (PubChem CID 47560288) has the molecular formula C16H17FO4S and a molecular weight of 324.37 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol
PubChem CID47560288
Molecular FormulaC16H17FO4S
Molecular Weight324.37 g/mol
Exact Mass324.08
IUPAC Name1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol
SMILESO=S(=O)(Cc1cccc(F)c1)CC(O)COc1ccccc1
InChIInChI=1S/C16H17FO4S/c17-14-6-4-5-13(9-14)11-22(19,20)12-15(18)10-21-16-7-2-1-3-8-16/h1-9,15,18H,10-12H2
InChIKeyBTWDNKPIYJGHSS-UHFFFAOYSA-N
XLogP2.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol
CID 6975397
5-[(2-hydroxy-3-phenoxypropyl)sulfonylmethyl]naphthalen-1-ol
CID 15886157
(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 6977008
1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 2725853
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol
CID 47561427
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
1-benzylsulfonyl-3-methoxypropan-2-ol
CID 6456201
1-(2,4-dimethylphenoxy)-3-[(3-methylphenyl)methylsulfonyl]propan-2-ol
CID 47559553
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
3-benzylsulfonylpropane-1,2-diol
CID 111757505
1-amino-3-(3-fluorophenoxy)propan-2-ol
CID 16784461
1-(2,4-difluorophenoxy)-3-phenoxypropan-2-ol
CID 109415416

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol?
The IUPAC name of 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol (CID 47560288) is 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol.
What is the SMILES notation for 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol?
The canonical SMILES for 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol is O=S(=O)(Cc1cccc(F)c1)CC(O)COc1ccccc1.
What is the InChIKey of 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol?
The InChIKey is BTWDNKPIYJGHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FO4S/c17-14-6-4-5-13(9-14)11-22(19,20)12-15(18)10-21-16-7-2-1-3-8-16/h1-9,15,18H,10-12H2.
What are the key properties of 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol?
1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol has a molecular weight of 324.37 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol is sourced from PubChem (CID 47560288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).