propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate

C26H39O6PS — CID 57084265

IUPACpropan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate
SMILESCCCc1ccc(-c2ccc(CCCC(P(=O)(OCC)OCC)S(=O)(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C26H39O6PS/c1-6-10-22-13-17-24(18-14-22)25-19-15-23(16-20-25)11-9-12-26(34(28,29)32-21(4)5)33(27,30-7-2)31-8-3/h13-21,26H,6-12H2,1-5H3
InChIKeyNEHDYEXYZPWDTG-UHFFFAOYSA-N
MW510.63 g/mol
LogP6.98
Rot. Bonds15

About propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate

propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate (PubChem CID 57084265) has the molecular formula C26H39O6PS and a molecular weight of 510.63 g/mol. Its IUPAC name is propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate.

Molecular Properties

Compound Namepropan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate
PubChem CID57084265
Molecular FormulaC26H39O6PS
Molecular Weight510.63 g/mol
Exact Mass510.22
IUPAC Namepropan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate
SMILESCCCc1ccc(-c2ccc(CCCC(P(=O)(OCC)OCC)S(=O)(=O)OC(C)C)cc2)cc1
InChIInChI=1S/C26H39O6PS/c1-6-10-22-13-17-24(18-14-22)25-19-15-23(16-20-25)11-9-12-26(34(28,29)32-21(4)5)33(27,30-7-2)31-8-3/h13-21,26H,6-12H2,1-5H3
InChIKeyNEHDYEXYZPWDTG-UHFFFAOYSA-N
XLogP6.98
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate
CID 57297955
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
4-[3-(2-butylphenoxy)phenyl]-1-diethoxyphosphorylbutane-1-sulfonic acid
CID 10553381
1-(4-pentylphenyl)-4-[2-(4-propylphenyl)ethyl]benzene
CID 19906985
cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate
CID 10770111
1-(2-methoxyethyl)-4-(4-pentylphenyl)benzene
CID 58090333
propan-2-yl N-methylsulfonyl-N-(4-propylphenyl)carbamate
CID 58658676
2-(1-diethoxyphosphorylhex-5-enylsulfonyl)pyrimidine
CID 11002952
4-[3-[4-(4-propylphenyl)phenyl]propyl]phenol
CID 59265255
1-methyl-4-(4-propylphenyl)benzene
CID 157416879

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate?
The IUPAC name of propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate (CID 57084265) is propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate.
What is the SMILES notation for propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate?
The canonical SMILES for propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate is CCCc1ccc(-c2ccc(CCCC(P(=O)(OCC)OCC)S(=O)(=O)OC(C)C)cc2)cc1.
What is the InChIKey of propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate?
The InChIKey is NEHDYEXYZPWDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39O6PS/c1-6-10-22-13-17-24(18-14-22)25-19-15-23(16-20-25)11-9-12-26(34(28,29)32-21(4)5)33(27,30-7-2)31-8-3/h13-21,26H,6-12H2,1-5H3.
What are the key properties of propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate?
propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate has a molecular weight of 510.63 g/mol, XLogP of 6.98, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-diethoxyphosphoryl-4-[4-(4-propylphenyl)phenyl]butane-1-sulfonate is sourced from PubChem (CID 57084265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).