cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate

C32H41O8PS — CID 10770111

IUPACcyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate
SMILESCCOP(=O)(OCC)C(CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C32H41O8PS/c1-3-36-41(33,37-4-2)32(42(34,35)40-28-19-9-6-10-20-28)24-14-16-26-15-13-21-29(25-26)39-31-23-12-11-22-30(31)38-27-17-7-5-8-18-27/h5,7-8,11-13,15,17-18,21-23,25,28,32H,3-4,6,9-10,14,16,19-20,24H2,1-2H3
InChIKeyNMIROHHOSREZBG-UHFFFAOYSA-N
MW616.71 g/mol
LogP8.87
Rot. Bonds16

About cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate

cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate (PubChem CID 10770111) has the molecular formula C32H41O8PS and a molecular weight of 616.71 g/mol. Its IUPAC name is cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate.

Molecular Properties

Compound Namecyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate
PubChem CID10770111
Molecular FormulaC32H41O8PS
Molecular Weight616.71 g/mol
Exact Mass616.23
IUPAC Namecyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate
SMILESCCOP(=O)(OCC)C(CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)OC1CCCCC1
InChIInChI=1S/C32H41O8PS/c1-3-36-41(33,37-4-2)32(42(34,35)40-28-19-9-6-10-20-28)24-14-16-26-15-13-21-29(25-26)39-31-23-12-11-22-30(31)38-27-17-7-5-8-18-27/h5,7-8,11-13,15,17-18,21-23,25,28,32H,3-4,6,9-10,14,16,19-20,24H2,1-2H3
InChIKeyNMIROHHOSREZBG-UHFFFAOYSA-N
XLogP8.87
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate?
The IUPAC name of cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate (CID 10770111) is cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate.
What is the SMILES notation for cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate?
The canonical SMILES for cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate is CCOP(=O)(OCC)C(CCCc1cccc(Oc2ccccc2Oc2ccccc2)c1)S(=O)(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate?
The InChIKey is NMIROHHOSREZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41O8PS/c1-3-36-41(33,37-4-2)32(42(34,35)40-28-19-9-6-10-20-28)24-14-16-26-15-13-21-29(25-26)39-31-23-12-11-22-30(31)38-27-17-7-5-8-18-27/h5,7-8,11-13,15,17-18,21-23,25,28,32H,3-4,6,9-10,14,16,19-20,24H2,1-2H3.
What are the key properties of cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate?
cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate has a molecular weight of 616.71 g/mol, XLogP of 8.87, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonate is sourced from PubChem (CID 10770111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).