tris(1-hexylsulfanylethyl) phosphate

C24H51O4PS3 — CID 87744029

IUPACtris(1-hexylsulfanylethyl) phosphate
SMILESCCCCCCSC(C)OP(=O)(OC(C)SCCCCCC)OC(C)SCCCCCC
InChIInChI=1S/C24H51O4PS3/c1-7-10-13-16-19-30-22(4)26-29(25,27-23(5)31-20-17-14-11-8-2)28-24(6)32-21-18-15-12-9-3/h22-24H,7-21H2,1-6H3
InChIKeyUDHNDGUBJZFOTP-UHFFFAOYSA-N
MW530.84 g/mol
LogP10.12
Rot. Bonds24

About tris(1-hexylsulfanylethyl) phosphate

tris(1-hexylsulfanylethyl) phosphate (PubChem CID 87744029) has the molecular formula C24H51O4PS3 and a molecular weight of 530.84 g/mol. Its IUPAC name is tris(1-hexylsulfanylethyl) phosphate.

Molecular Properties

Compound Nametris(1-hexylsulfanylethyl) phosphate
PubChem CID87744029
Molecular FormulaC24H51O4PS3
Molecular Weight530.84 g/mol
Exact Mass530.27
IUPAC Nametris(1-hexylsulfanylethyl) phosphate
SMILESCCCCCCSC(C)OP(=O)(OC(C)SCCCCCC)OC(C)SCCCCCC
InChIInChI=1S/C24H51O4PS3/c1-7-10-13-16-19-30-22(4)26-29(25,27-23(5)31-20-17-14-11-8-2)28-24(6)32-21-18-15-12-9-3/h22-24H,7-21H2,1-6H3
InChIKeyUDHNDGUBJZFOTP-UHFFFAOYSA-N
XLogP10.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.84
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris(1-dodecylsulfanylethyl) phosphate
CID 87744810
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
1-dodecylsulfanylethoxy dihydrogen phosphate
CID 87744640
1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
CID 87210973
1-(1-ethoxyethylsulfanyl)dodecane
CID 173426954
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
CID 88719780
triheptatriacontan-19-yl phosphate
CID 87670645
1-(difluoromethylsulfanyl)hexane
CID 162535464
1-hydroperoxysulfanyloctane diphosphate
CID 22766196
2-dotriacontylsulfanylpropanoic acid
CID 175148208
trioctan-3-yl phosphate
CID 22497520

Frequently Asked Questions

What is the IUPAC name of tris(1-hexylsulfanylethyl) phosphate?
The IUPAC name of tris(1-hexylsulfanylethyl) phosphate (CID 87744029) is tris(1-hexylsulfanylethyl) phosphate.
What is the SMILES notation for tris(1-hexylsulfanylethyl) phosphate?
The canonical SMILES for tris(1-hexylsulfanylethyl) phosphate is CCCCCCSC(C)OP(=O)(OC(C)SCCCCCC)OC(C)SCCCCCC.
What is the InChIKey of tris(1-hexylsulfanylethyl) phosphate?
The InChIKey is UDHNDGUBJZFOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H51O4PS3/c1-7-10-13-16-19-30-22(4)26-29(25,27-23(5)31-20-17-14-11-8-2)28-24(6)32-21-18-15-12-9-3/h22-24H,7-21H2,1-6H3.
What are the key properties of tris(1-hexylsulfanylethyl) phosphate?
tris(1-hexylsulfanylethyl) phosphate has a molecular weight of 530.84 g/mol, XLogP of 10.12, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-hexylsulfanylethyl) phosphate is sourced from PubChem (CID 87744029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).