3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid

C29H57O6PS — CID 57263249

IUPAC3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid
SMILESCCCCCCC[C@@H](SCCCCCCCCC1CCCCC1)[C@H](C)OCCCOP(=O)(O)C(=O)OC
InChIInChI=1S/C29H57O6PS/c1-4-5-6-9-16-22-28(26(2)34-23-18-24-35-36(31,32)29(30)33-3)37-25-17-11-8-7-10-13-19-27-20-14-12-15-21-27/h26-28H,4-25H2,1-3H3,(H,31,32)/t26-,28+/m0/s1
InChIKeyOXDSHKYLRRIZDH-XTEPFMGCSA-N
MW564.81 g/mol
LogP9.52
Rot. Bonds24

About 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid

3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid (PubChem CID 57263249) has the molecular formula C29H57O6PS and a molecular weight of 564.81 g/mol. Its IUPAC name is 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid.

Molecular Properties

Compound Name3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid
PubChem CID57263249
Molecular FormulaC29H57O6PS
Molecular Weight564.81 g/mol
Exact Mass564.36
IUPAC Name3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid
SMILESCCCCCCC[C@@H](SCCCCCCCCC1CCCCC1)[C@H](C)OCCCOP(=O)(O)C(=O)OC
InChIInChI=1S/C29H57O6PS/c1-4-5-6-9-16-22-28(26(2)34-23-18-24-35-36(31,32)29(30)33-3)37-25-17-11-8-7-10-13-19-27-20-14-12-15-21-27/h26-28H,4-25H2,1-3H3,(H,31,32)/t26-,28+/m0/s1
InChIKeyOXDSHKYLRRIZDH-XTEPFMGCSA-N
XLogP9.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
3-decylsulfanyl-2-[3-[3-(3-decylsulfanyldecan-2-yloxy)propoxy]propoxy]decane
CID 142755598
[carboxy-[3-(3-dodecylsulfanylnonan-2-yloxy)propoxy]-hydroxymethyl]-oxophosphanium
CID 154131748
[1-carboxy-1-hydroxy-2-[3-(3-undecylsulfanyldodecan-2-yloxy)propoxy]ethyl]-oxophosphanium
CID 154129234
heptylcyclohexane;propan-2-one
CID 143570854
3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
tetradecylcyclododecane
CID 169026037
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
tetradecylcycloundecane
CID 169026040

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid?
The IUPAC name of 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid (CID 57263249) is 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid.
What is the SMILES notation for 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid?
The canonical SMILES for 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid is CCCCCCC[C@@H](SCCCCCCCCC1CCCCC1)[C@H](C)OCCCOP(=O)(O)C(=O)OC.
What is the InChIKey of 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid?
The InChIKey is OXDSHKYLRRIZDH-XTEPFMGCSA-N. The full InChI is InChI=1S/C29H57O6PS/c1-4-5-6-9-16-22-28(26(2)34-23-18-24-35-36(31,32)29(30)33-3)37-25-17-11-8-7-10-13-19-27-20-14-12-15-21-27/h26-28H,4-25H2,1-3H3,(H,31,32)/t26-,28+/m0/s1.
What are the key properties of 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid?
3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid has a molecular weight of 564.81 g/mol, XLogP of 9.52, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-(8-cyclohexyloctylsulfanyl)decan-2-yl]oxypropoxy-methoxycarbonylphosphinic acid is sourced from PubChem (CID 57263249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).