[ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane

C19H39O3PS — CID 71395209

IUPAC[ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane
SMILESCCCCCCCCCSCCOP(=O)(OCC)C1CCCCC1
InChIInChI=1S/C19H39O3PS/c1-3-5-6-7-8-9-13-17-24-18-16-22-23(20,21-4-2)19-14-11-10-12-15-19/h19H,3-18H2,1-2H3
InChIKeyBVQUIQLLMCYDMZ-UHFFFAOYSA-N
MW378.56 g/mol
LogP7.05
Rot. Bonds15

About [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane

[ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane (PubChem CID 71395209) has the molecular formula C19H39O3PS and a molecular weight of 378.56 g/mol. Its IUPAC name is [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane.

Molecular Properties

Compound Name[ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane
PubChem CID71395209
Molecular FormulaC19H39O3PS
Molecular Weight378.56 g/mol
Exact Mass378.24
IUPAC Name[ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane
SMILESCCCCCCCCCSCCOP(=O)(OCC)C1CCCCC1
InChIInChI=1S/C19H39O3PS/c1-3-5-6-7-8-9-13-17-24-18-16-22-23(20,21-4-2)19-14-11-10-12-15-19/h19H,3-18H2,1-2H3
InChIKeyBVQUIQLLMCYDMZ-UHFFFAOYSA-N
XLogP7.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.56
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[butoxy(methoxy)phosphoryl]cyclohexane
CID 87127819
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
2-heptylsulfanylethylcyclohexane
CID 557257
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
1-[2-(2-octylsulfanylethoxy)ethylsulfanyl]octane
CID 175705255
2-butylsulfanylethoxy-diethoxy-sulfanylidene-lambda5-phosphane
CID 3063122
1-hexylsulfanyloctadecane
CID 21424485
1-tetracosylsulfanyloctacosane
CID 87077758
1-nonylsulfanyldodecane
CID 87077738

Frequently Asked Questions

What is the IUPAC name of [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane?
The IUPAC name of [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane (CID 71395209) is [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane.
What is the SMILES notation for [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane?
The canonical SMILES for [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane is CCCCCCCCCSCCOP(=O)(OCC)C1CCCCC1.
What is the InChIKey of [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane?
The InChIKey is BVQUIQLLMCYDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O3PS/c1-3-5-6-7-8-9-13-17-24-18-16-22-23(20,21-4-2)19-14-11-10-12-15-19/h19H,3-18H2,1-2H3.
What are the key properties of [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane?
[ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane has a molecular weight of 378.56 g/mol, XLogP of 7.05, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy(2-nonylsulfanylethoxy)phosphoryl]cyclohexane is sourced from PubChem (CID 71395209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).