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

C30H45FO4S — CID 135062265

IUPAC4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
SMILESCCCCCCCCCCCCCC(F)(C(O)CCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H45FO4S/c1-2-3-4-5-6-7-8-9-10-11-18-24-30(31,36(33,34)28-21-16-13-17-22-28)29(32)23-25-35-26-27-19-14-12-15-20-27/h12-17,19-22,29,32H,2-11,18,23-26H2,1H3
InChIKeyHPSWKSIRMBLMIK-UHFFFAOYSA-N
MW520.75 g/mol
LogP7.80
Rot. Bonds20

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

4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol (PubChem CID 135062265) has the molecular formula C30H45FO4S and a molecular weight of 520.75 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol.

Molecular Properties

Compound Name4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
PubChem CID135062265
Molecular FormulaC30H45FO4S
Molecular Weight520.75 g/mol
Exact Mass520.30
IUPAC Name4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol
SMILESCCCCCCCCCCCCCC(F)(C(O)CCOCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H45FO4S/c1-2-3-4-5-6-7-8-9-10-11-18-24-30(31,36(33,34)28-21-16-13-17-22-28)29(32)23-25-35-26-27-19-14-12-15-20-27/h12-17,19-22,29,32H,2-11,18,23-26H2,1H3
InChIKeyHPSWKSIRMBLMIK-UHFFFAOYSA-N
XLogP7.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 57.80
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

(S,E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 11545423
(E)-1-(2-(4-(4-fluorostyryl)phenylsulfonyl)phenyl)ethanol
CID 21099378
US9771320, Example 51
CID 118220791
1-(4-Fluorophenyl)-4-[(4-methylsulfanylphenyl)methoxy]but-2-yn-1-ol
CID 56968616
(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)-3-(4-fluorophenyl)oxirane
CID 73345888
(2-Fluoro-3-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 15006307
2-(Benzenesulfonyl)-1-(4-fluorophenyl)ethanol
CID 12920544

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol?
The IUPAC name of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol (CID 135062265) is 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol.
What is the SMILES notation for 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol?
The canonical SMILES for 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol is CCCCCCCCCCCCCC(F)(C(O)CCOCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol?
The InChIKey is HPSWKSIRMBLMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45FO4S/c1-2-3-4-5-6-7-8-9-10-11-18-24-30(31,36(33,34)28-21-16-13-17-22-28)29(32)23-25-35-26-27-19-14-12-15-20-27/h12-17,19-22,29,32H,2-11,18,23-26H2,1H3.
What are the key properties of 4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol?
4-(benzenesulfonyl)-4-fluoro-1-phenylmethoxyheptadecan-3-ol has a molecular weight of 520.75 g/mol, XLogP of 7.80, 20 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-phenylmethoxyheptadecan-3-ol is sourced from PubChem (CID 135062265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).