2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate

C24H34O4PS- — CID 101180982

IUPAC2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCP(CCS(=O)(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C24H35O4PS/c1-23(2,3)19-24(4,5)20-11-13-21(14-12-20)28-15-16-29(17-18-30(25,26)27)22-9-7-6-8-10-22/h6-14H,15-19H2,1-5H3,(H,25,26,27)/p-1
InChIKeyPIBDCXHKMCYIAI-UHFFFAOYSA-M
MW449.57 g/mol
LogP5.13
Rot. Bonds10

About 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate

2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate (PubChem CID 101180982) has the molecular formula C24H34O4PS- and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate.

Molecular Properties

Compound Name2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate
PubChem CID101180982
Molecular FormulaC24H34O4PS-
Molecular Weight449.57 g/mol
Exact Mass449.19
IUPAC Name2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate
SMILESCC(C)(C)CC(C)(C)c1ccc(OCCP(CCS(=O)(=O)[O-])c2ccccc2)cc1
InChIInChI=1S/C24H35O4PS/c1-23(2,3)19-24(4,5)20-11-13-21(14-12-20)28-15-16-29(17-18-30(25,26)27)22-9-7-6-8-10-22/h6-14H,15-19H2,1-5H3,(H,25,26,27)/p-1
InChIKeyPIBDCXHKMCYIAI-UHFFFAOYSA-M
XLogP5.13
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

diphenyl-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]phosphane
CID 15550976
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-phenylphosphanyl]ethanesulfonate
CID 101180976
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
1-(2-phenylmethoxyethoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 58676284
2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]benzoic acid
CID 22681637
CID 158792811
CID 158792811
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
CID 144516438
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium carbonate
CID 86744670
3-(4-benzoylphenoxy)propane-1-sulfonate
CID 22616688

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate?
The IUPAC name of 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate (CID 101180982) is 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate.
What is the SMILES notation for 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate?
The canonical SMILES for 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate is CC(C)(C)CC(C)(C)c1ccc(OCCP(CCS(=O)(=O)[O-])c2ccccc2)cc1.
What is the InChIKey of 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate?
The InChIKey is PIBDCXHKMCYIAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H35O4PS/c1-23(2,3)19-24(4,5)20-11-13-21(14-12-20)28-15-16-29(17-18-30(25,26)27)22-9-7-6-8-10-22/h6-14H,15-19H2,1-5H3,(H,25,26,27)/p-1.
What are the key properties of 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate?
2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate has a molecular weight of 449.57 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]phosphanyl]ethanesulfonate is sourced from PubChem (CID 101180982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).