2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol

C19H33O7PS — CID 146185577

IUPAC2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol
SMILESCOCC(CO)OP(=O)(OCCO)SCCc1ccccc1OCC(C)(C)C
InChIInChI=1S/C19H33O7PS/c1-19(2,3)15-24-18-8-6-5-7-16(18)9-12-28-27(22,25-11-10-20)26-17(13-21)14-23-4/h5-8,17,20-21H,9-15H2,1-4H3
InChIKeyWFSIYYRDCVSJKV-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.53
Rot. Bonds14

About 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol

2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol (PubChem CID 146185577) has the molecular formula C19H33O7PS and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol
PubChem CID146185577
Molecular FormulaC19H33O7PS
Molecular Weight436.51 g/mol
Exact Mass436.17
IUPAC Name2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol
SMILESCOCC(CO)OP(=O)(OCCO)SCCc1ccccc1OCC(C)(C)C
InChIInChI=1S/C19H33O7PS/c1-19(2,3)15-24-18-8-6-5-7-16(18)9-12-28-27(22,25-11-10-20)26-17(13-21)14-23-4/h5-8,17,20-21H,9-15H2,1-4H3
InChIKeyWFSIYYRDCVSJKV-UHFFFAOYSA-N
XLogP3.53
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxybutoxy)phenyl]ethanol
CID 107258154
1,2-bis(2,2-dimethylpropoxy)benzene
CID 15508253
3-[2-[(2-methoxyethylamino)methyl]phenoxy]propane-1,2-diol
CID 82850622
1-[2-[(2-methoxyethylamino)methyl]phenoxy]-2,3-dimethylbutan-2-ol
CID 114491989
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404
2-[2-(2-methoxypropoxy)phenyl]ethanol
CID 107713250
1-[2-(2-methoxyethoxy)phenyl]pentan-3-ol
CID 24906226
2-[2-[(3S)-3-methylhexyl]phenoxy]ethanol
CID 58242057
N-[2-(2,2-dimethylpropoxy)phenyl]formamide
CID 143321861
1-[2-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 14029276
2-amino-N-[[2-(2-hydroxyethoxy)phenyl]methyl]-3-methoxypropanamide;hydrochloride
CID 120992179
ethyl 4-[2-(2-hydroxyethyl)phenoxy]-2,2-dimethyl-3-oxobutanoate
CID 107712930

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol?
The IUPAC name of 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol (CID 146185577) is 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol?
The canonical SMILES for 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol is COCC(CO)OP(=O)(OCCO)SCCc1ccccc1OCC(C)(C)C.
What is the InChIKey of 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol?
The InChIKey is WFSIYYRDCVSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33O7PS/c1-19(2,3)15-24-18-8-6-5-7-16(18)9-12-28-27(22,25-11-10-20)26-17(13-21)14-23-4/h5-8,17,20-21H,9-15H2,1-4H3.
What are the key properties of 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol?
2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol has a molecular weight of 436.51 g/mol, XLogP of 3.53, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,2-dimethylpropoxy)phenyl]ethylsulfanyl-(2-hydroxyethoxy)phosphoryl]oxy-3-methoxypropan-1-ol is sourced from PubChem (CID 146185577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).