(3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol

C21H27FO3S — CID 138375715

IUPAC(3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol
SMILESCc1ccc(S(=O)(=O)CCCCC[C@@](F)(CCO)c2ccccc2)cc1
InChIInChI=1S/C21H27FO3S/c1-18-10-12-20(13-11-18)26(24,25)17-7-3-6-14-21(22,15-16-23)19-8-4-2-5-9-19/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/t21-/m1/s1
InChIKeyRQANEIHFQZKQPO-OAQYLSRUSA-N
MW378.51 g/mol
LogP4.58
Rot. Bonds10

About (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol

(3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol (PubChem CID 138375715) has the molecular formula C21H27FO3S and a molecular weight of 378.51 g/mol. Its IUPAC name is (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol.

Molecular Properties

Compound Name(3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol
PubChem CID138375715
Molecular FormulaC21H27FO3S
Molecular Weight378.51 g/mol
Exact Mass378.17
IUPAC Name(3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol
SMILESCc1ccc(S(=O)(=O)CCCCC[C@@](F)(CCO)c2ccccc2)cc1
InChIInChI=1S/C21H27FO3S/c1-18-10-12-20(13-11-18)26(24,25)17-7-3-6-14-21(22,15-16-23)19-8-4-2-5-9-19/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/t21-/m1/s1
InChIKeyRQANEIHFQZKQPO-OAQYLSRUSA-N
XLogP4.58
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(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
(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
6,6-Bis(4-fluorophenyl)-5-(4-methylsulfonylphenyl)hex-5-en-1-ol
CID 155568868
1-[2-(4-Hydroxymethylphenyl)cyclopenten-1-yl]-4-(methylsulfonyl)benzene
CID 10426661
(3S,4S,5S)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11538009
(3S,4S,5R)-3-butyl-3-ethyl-1,1-dioxo-5-phenyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11639352
O-ethyl 2-(4-phenylphenyl)sulfonylethanethioate
CID 25215941
3-(4-Methanesulfonyl-phenyl)-4,4-dimethyl-2-phenyl-cyclobut-2-enol
CID 18969768
5,5-Bis(4-fluorophenyl)-4-(4-methylsulfonylphenyl)pent-4-en-1-ol
CID 155519218

Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol?
The IUPAC name of (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol (CID 138375715) is (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol.
What is the SMILES notation for (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol?
The canonical SMILES for (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol is Cc1ccc(S(=O)(=O)CCCCC[C@@](F)(CCO)c2ccccc2)cc1.
What is the InChIKey of (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol?
The InChIKey is RQANEIHFQZKQPO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27FO3S/c1-18-10-12-20(13-11-18)26(24,25)17-7-3-6-14-21(22,15-16-23)19-8-4-2-5-9-19/h2,4-5,8-13,23H,3,6-7,14-17H2,1H3/t21-/m1/s1.
What are the key properties of (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol?
(3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol has a molecular weight of 378.51 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-8-(4-methylphenyl)sulfonyl-3-phenyloctan-1-ol is sourced from PubChem (CID 138375715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).