(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol

C16H16ClFO4S — CID 6977008

IUPAC(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
SMILESO=S(=O)(Cc1ccc(Cl)cc1)C[C@@H](O)COc1ccc(F)cc1
InChIInChI=1S/C16H16ClFO4S/c17-13-3-1-12(2-4-13)10-23(20,21)11-15(19)9-22-16-7-5-14(18)6-8-16/h1-8,15,19H,9-11H2/t15-/m0/s1
InChIKeyXGEYAOQIKFYHMT-HNNXBMFYSA-N
MW358.82 g/mol
LogP2.83
Rot. Bonds7

About (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol

(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol (PubChem CID 6977008) has the molecular formula C16H16ClFO4S and a molecular weight of 358.82 g/mol. Its IUPAC name is (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
PubChem CID6977008
Molecular FormulaC16H16ClFO4S
Molecular Weight358.82 g/mol
Exact Mass358.04
IUPAC Name(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
SMILESO=S(=O)(Cc1ccc(Cl)cc1)C[C@@H](O)COc1ccc(F)cc1
InChIInChI=1S/C16H16ClFO4S/c17-13-3-1-12(2-4-13)10-23(20,21)11-15(19)9-22-16-7-5-14(18)6-8-16/h1-8,15,19H,9-11H2/t15-/m0/s1
InChIKeyXGEYAOQIKFYHMT-HNNXBMFYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol
CID 2725853
2-[(4-chlorophenyl)methylsulfonyl]-1-(4-fluorophenyl)ethanol
CID 47561636
(2R)-1-[(4-chlorophenyl)methylsulfonyl]-3-[(4-methoxyphenyl)methoxy]propan-2-ol
CID 6977014
(2R)-1-benzylsulfonyl-3-[4-(trifluoromethoxy)phenoxy]propan-2-ol
CID 6975397
1-[(3-fluorophenyl)methylsulfonyl]-3-phenoxypropan-2-ol
CID 47560288
(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 27171385
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
2-[(4-chlorophenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905426
1-(3-methylphenoxy)-3-[(4-methylphenyl)methylsulfonyl]propan-2-ol
CID 47561427
[3-(4-chlorophenoxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 4751881
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol (CID 6977008) is (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol is O=S(=O)(Cc1ccc(Cl)cc1)C[C@@H](O)COc1ccc(F)cc1.
What is the InChIKey of (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol?
The InChIKey is XGEYAOQIKFYHMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16ClFO4S/c17-13-3-1-12(2-4-13)10-23(20,21)11-15(19)9-22-16-7-5-14(18)6-8-16/h1-8,15,19H,9-11H2/t15-/m0/s1.
What are the key properties of (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol?
(2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol has a molecular weight of 358.82 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-chlorophenyl)methylsulfonyl]-3-(4-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 6977008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).