4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol

C32H49FO4S — CID 135060993

IUPAC4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
SMILESCCCCCCCCCCCCCCCC(F)(C(O)CCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H49FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-32(33,38(35,36)30-23-18-15-19-24-30)31(34)25-27-37-28-29-21-16-14-17-22-29/h14-19,21-24,31,34H,2-13,20,25-28H2,1H3
InChIKeyKHWHNISHNGGPPG-UHFFFAOYSA-N
MW548.81 g/mol
LogP8.58
Rot. Bonds22

About 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol

4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol (PubChem CID 135060993) has the molecular formula C32H49FO4S and a molecular weight of 548.81 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
PubChem CID135060993
Molecular FormulaC32H49FO4S
Molecular Weight548.81 g/mol
Exact Mass548.33
IUPAC Name4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol
SMILESCCCCCCCCCCCCCCCC(F)(C(O)CCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H49FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-32(33,38(35,36)30-23-18-15-19-24-30)31(34)25-27-37-28-29-21-16-14-17-22-29/h14-19,21-24,31,34H,2-13,20,25-28H2,1H3
InChIKeyKHWHNISHNGGPPG-UHFFFAOYSA-N
XLogP8.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US9771320, Example 51
CID 118220791
(2R)-3-(Benzyloxy)-2-hydroxypropyl 4-methylbenzene-1-sulfonate
CID 13644871
2,2-Difluoro-1-phenyl-2-phenylsulfonylethanol
CID 14291989
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
(1R,2S)-1,3-dimethoxy-1-(4-methylsulfonylphenyl)propan-2-ol
CID 56665069
(2S,3R)-3-methoxy-3-(4-methylsulfonylphenyl)propane-1,2-diol
CID 56676499
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544
1,2-Propanediol, 3-(phenylmethoxy)-, 1-(4-methylbenzenesulfonate), (2S)-
CID 13644870
(1R)-2-(benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 100972719
3-Benzyloxypropyl p-toluenesulfonate
CID 85592909
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
2-(Benzenesulfonyl)-2-fluoro-1-phenylethanol
CID 13460265

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol?
The IUPAC name of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol (CID 135060993) is 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol?
The canonical SMILES for 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol is CCCCCCCCCCCCCCCC(F)(C(O)CCOCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol?
The InChIKey is KHWHNISHNGGPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49FO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-26-32(33,38(35,36)30-23-18-15-19-24-30)31(34)25-27-37-28-29-21-16-14-17-22-29/h14-19,21-24,31,34H,2-13,20,25-28H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol?
4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol has a molecular weight of 548.81 g/mol, XLogP of 8.58, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxynonadecan-3-ol is sourced from PubChem (CID 135060993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).