3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium

C24H41ClO5PS+ — CID 173330512

IUPAC3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium
SMILESCCCCCCC[C@H](SCCCCCOc1ccc(Cl)cc1)[C@@H](C)OCCCO[P+](=O)O
InChIInChI=1S/C24H40ClO5PS/c1-3-4-5-6-8-12-24(21(2)28-18-11-19-30-31(26)27)32-20-10-7-9-17-29-23-15-13-22(25)14-16-23/h13-16,21,24H,3-12,17-20H2,1-2H3/p+1/t21-,24+/m1/s1
InChIKeySDHVLHXBYUPZHI-QPPBQGQZSA-O
MW508.08 g/mol
LogP7.81
Rot. Bonds21

About 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium

3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium (PubChem CID 173330512) has the molecular formula C24H41ClO5PS+ and a molecular weight of 508.08 g/mol. Its IUPAC name is 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium
PubChem CID173330512
Molecular FormulaC24H41ClO5PS+
Molecular Weight508.08 g/mol
Exact Mass507.21
IUPAC Name3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium
SMILESCCCCCCC[C@H](SCCCCCOc1ccc(Cl)cc1)[C@@H](C)OCCCO[P+](=O)O
InChIInChI=1S/C24H40ClO5PS/c1-3-4-5-6-8-12-24(21(2)28-18-11-19-30-31(26)27)32-20-10-7-9-17-29-23-15-13-22(25)14-16-23/h13-16,21,24H,3-12,17-20H2,1-2H3/p+1/t21-,24+/m1/s1
InChIKeySDHVLHXBYUPZHI-QPPBQGQZSA-O
XLogP7.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.08
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-chloro-4-(3-pentoxybutoxy)benzene
CID 173323454
butoxy-hydroxy-oxophosphanium;hexadecane
CID 87605082
3-[3-[3-(4-chlorophenoxy)-10-pentylsulfanyldecan-2-yl]oxypropoxy]-2-hydroxy-2-phosphorosopropanoic acid
CID 139831059
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
3-[3-(4-chlorophenoxy)propylsulfanyl]butan-2-ol
CID 103705849
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
diethyl 2-[3-(4-chlorophenoxy)propyl]propanedioate
CID 2232654
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
1-(4-chlorophenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681232
1,4-dipentoxybenzene
CID 18314717

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium (CID 173330512) is 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium is CCCCCCC[C@H](SCCCCCOc1ccc(Cl)cc1)[C@@H](C)OCCCO[P+](=O)O.
What is the InChIKey of 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium?
The InChIKey is SDHVLHXBYUPZHI-QPPBQGQZSA-O. The full InChI is InChI=1S/C24H40ClO5PS/c1-3-4-5-6-8-12-24(21(2)28-18-11-19-30-31(26)27)32-20-10-7-9-17-29-23-15-13-22(25)14-16-23/h13-16,21,24H,3-12,17-20H2,1-2H3/p+1/t21-,24+/m1/s1.
What are the key properties of 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium?
3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium has a molecular weight of 508.08 g/mol, XLogP of 7.81, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-[5-(4-chlorophenoxy)pentylsulfanyl]decan-2-yl]oxypropoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 173330512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).