(2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol

C29H51FO5S — CID 163260104

IUPAC(2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C29H51FO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-25-28(23-31)35-24-26-20-27(30)22-29(21-26)36(2,32)33/h20-22,28,31H,3-19,23-25H2,1-2H3/t28-/m0/s1
InChIKeyNSHRYPWOLHWVPZ-NDEPHWFRSA-N
MW530.79 g/mol
LogP7.38
Rot. Bonds24

About (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol

(2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol (PubChem CID 163260104) has the molecular formula C29H51FO5S and a molecular weight of 530.79 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol
PubChem CID163260104
Molecular FormulaC29H51FO5S
Molecular Weight530.79 g/mol
Exact Mass530.34
IUPAC Name(2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C29H51FO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-25-28(23-31)35-24-26-20-27(30)22-29(21-26)36(2,32)33/h20-22,28,31H,3-19,23-25H2,1-2H3/t28-/m0/s1
InChIKeyNSHRYPWOLHWVPZ-NDEPHWFRSA-N
XLogP7.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol?
The IUPAC name of (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol (CID 163260104) is (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol.
What is the SMILES notation for (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol?
The canonical SMILES for (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol?
The InChIKey is NSHRYPWOLHWVPZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H51FO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34-25-28(23-31)35-24-26-20-27(30)22-29(21-26)36(2,32)33/h20-22,28,31H,3-19,23-25H2,1-2H3/t28-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol?
(2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol has a molecular weight of 530.79 g/mol, XLogP of 7.38, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-3-octadecoxypropan-1-ol is sourced from PubChem (CID 163260104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).