(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol

C18H21FO4S — CID 59048736

IUPAC(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol
SMILESCC(CC[C@H](O)COc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21FO4S/c1-14(24(21,22)18-5-3-2-4-6-18)7-10-16(20)13-23-17-11-8-15(19)9-12-17/h2-6,8-9,11-12,14,16,20H,7,10,13H2,1H3/t14?,16-/m0/s1
InChIKeyVLLNOZMXTIIPAZ-WMCAAGNKSA-N
MW352.43 g/mol
LogP3.21
Rot. Bonds8

About (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol

(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol (PubChem CID 59048736) has the molecular formula C18H21FO4S and a molecular weight of 352.43 g/mol. Its IUPAC name is (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol.

Molecular Properties

Compound Name(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol
PubChem CID59048736
Molecular FormulaC18H21FO4S
Molecular Weight352.43 g/mol
Exact Mass352.11
IUPAC Name(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol
SMILESCC(CC[C@H](O)COc1ccc(F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H21FO4S/c1-14(24(21,22)18-5-3-2-4-6-18)7-10-16(20)13-23-17-11-8-15(19)9-12-17/h2-6,8-9,11-12,14,16,20H,7,10,13H2,1H3/t14?,16-/m0/s1
InChIKeyVLLNOZMXTIIPAZ-WMCAAGNKSA-N
XLogP3.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
4-fluoro-N-(2-hydroxy-3-phenoxypropyl)-N-methylbenzenesulfonamide
CID 122132161
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol
CID 141205651
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
1-(4-fluorophenoxy)-3-(3-phenylbutylamino)propan-2-ol
CID 119142093
(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
CID 129387928
N-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 35433928
2,7-bis(benzenesulfonyl)octane-4,5-diol
CID 86168417
4-(benzenesulfonyl)pentan-2-ol
CID 12920591
4-amino-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]pentanamide
CID 120561361

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol?
The IUPAC name of (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol (CID 59048736) is (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol.
What is the SMILES notation for (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol?
The canonical SMILES for (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol is CC(CC[C@H](O)COc1ccc(F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol?
The InChIKey is VLLNOZMXTIIPAZ-WMCAAGNKSA-N. The full InChI is InChI=1S/C18H21FO4S/c1-14(24(21,22)18-5-3-2-4-6-18)7-10-16(20)13-23-17-11-8-15(19)9-12-17/h2-6,8-9,11-12,14,16,20H,7,10,13H2,1H3/t14?,16-/m0/s1.
What are the key properties of (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol?
(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol has a molecular weight of 352.43 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol is sourced from PubChem (CID 59048736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).