(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol

C19H23FO2S — CID 135060806

IUPAC(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](F)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H23FO2S/c1-3-4-8-17(21)19(20)16-7-5-6-9-18(16)23(22)15-12-10-14(2)11-13-15/h5-7,9-13,17,19,21H,3-4,8H2,1-2H3/t17-,19+,23+/m1/s1
InChIKeyLFKPDYZWGXJCKC-FHJLPGHOSA-N
MW334.46 g/mol
LogP4.72
Rot. Bonds7

About (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol

(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol (PubChem CID 135060806) has the molecular formula C19H23FO2S and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
PubChem CID135060806
Molecular FormulaC19H23FO2S
Molecular Weight334.46 g/mol
Exact Mass334.14
IUPAC Name(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](F)c1ccccc1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C19H23FO2S/c1-3-4-8-17(21)19(20)16-7-5-6-9-18(16)23(22)15-12-10-14(2)11-13-15/h5-7,9-13,17,19,21H,3-4,8H2,1-2H3/t17-,19+,23+/m1/s1
InChIKeyLFKPDYZWGXJCKC-FHJLPGHOSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
Rac-1,1,1-trifluoro-2-(4-(o-tolylsulfonyl)phenyl)propan-2-ol
CID 11515715
(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(E)-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)methanol
CID 11559695
(3S,4R,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11595883
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
2-[4-(2-Ethylbenzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol
CID 52941221
(4R,5R)-3,3-dibutyl-9-fluoro-5-(4-fluorophenyl)-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11697828
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11712315
Rac-1,1,1-trifluoro-2-(4-(2-isopropylphenylsulfonyl)phenyl)propan-2-ol
CID 52945262
Rac-1,1,1-trifluoro-2-(4-(2-(2-hydroxypropan-2-yl)phenylsulfonyl)phenyl)propan-2-ol
CID 52946156

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol?
The IUPAC name of (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol (CID 135060806) is (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol.
What is the SMILES notation for (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol?
The canonical SMILES for (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol is CCCC[C@@H](O)[C@@H](F)c1ccccc1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol?
The InChIKey is LFKPDYZWGXJCKC-FHJLPGHOSA-N. The full InChI is InChI=1S/C19H23FO2S/c1-3-4-8-17(21)19(20)16-7-5-6-9-18(16)23(22)15-12-10-14(2)11-13-15/h5-7,9-13,17,19,21H,3-4,8H2,1-2H3/t17-,19+,23+/m1/s1.
What are the key properties of (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol?
(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol has a molecular weight of 334.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol is sourced from PubChem (CID 135060806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).