3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid

C85H177O16P7S14 — CID 122658889

IUPAC3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
SMILESCCCCC(CC)COP(=S)(OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)SCCC(=O)O
InChIInChI=1S/C85H177O16P7S14/c1-23-39-47-77(31-9)57-88-102(109,89-58-78(32-10)48-40-24-2)117-65-71(17)98-107(114,99-72(18)66-118-103(110,90-59-79(33-11)49-41-25-3)91-60-80(34-12)50-42-26-4)121-69-75(21)96-106(113,116-56-55-85(86)87)97-76(22)70-122-108(115,100-73(19)67-119-104(111,92-61-81(35-13)51-43-27-5)93-62-82(36-14)52-44-28-6)101-74(20)68-120-105(112,94-63-83(37-15)53-45-29-7)95-64-84(38-16)54-46-30-8/h71-84H,23-70H2,1-22H3,(H,86,87)
InChIKeyXAGFQIYJDJRBKC-UHFFFAOYSA-N
MW2121.09 g/mol
LogP34.46
Rot. Bonds90

About 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid

3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid (PubChem CID 122658889) has the molecular formula C85H177O16P7S14 and a molecular weight of 2121.09 g/mol. Its IUPAC name is 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
PubChem CID122658889
Molecular FormulaC85H177O16P7S14
Molecular Weight2121.09 g/mol
Exact Mass2118.73
IUPAC Name3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid
SMILESCCCCC(CC)COP(=S)(OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)SCCC(=O)O
InChIInChI=1S/C85H177O16P7S14/c1-23-39-47-77(31-9)57-88-102(109,89-58-78(32-10)48-40-24-2)117-65-71(17)98-107(114,99-72(18)66-118-103(110,90-59-79(33-11)49-41-25-3)91-60-80(34-12)50-42-26-4)121-69-75(21)96-106(113,116-56-55-85(86)87)97-76(22)70-122-108(115,100-73(19)67-119-104(111,92-61-81(35-13)51-43-27-5)93-62-82(36-14)52-44-28-6)101-74(20)68-120-105(112,94-63-83(37-15)53-45-29-7)95-64-84(38-16)54-46-30-8/h71-84H,23-70H2,1-22H3,(H,86,87)
InChIKeyXAGFQIYJDJRBKC-UHFFFAOYSA-N
XLogP34.46
TPSA166.52 Ų
H-Bond Donors1
H-Bond Acceptors29
Rotatable Bonds90
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002121.09
LogP ≤ 534.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid with MolForge

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Related Compounds

3-dibutoxyphosphinothioylsulfanylpropanoic acid
CID 12736290
2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
methyl 3-[1-[1-[2-ethylhexoxy-[(E)-4-ethyloct-2-enyl]phosphinothioyl]sulfanylpropan-2-yloxy-[1-[2-ethylhexoxy(4-ethyloctyl)phosphinothioyl]sulfanylpropan-2-yloxy]phosphinothioyl]sulfanylpropan-2-yloxy-(propan-2-ylamino)phosphinothioyl]sulfanylpropanoate
CID 163805882
2-ethylhexoxy(2-ethylhexylsulfanyl)phosphinic acid
CID 21217544
bis[bis(2-ethylhexoxy)phosphinothioylsulfanyl]stibanylsulfanyl-bis(2-ethylhexoxy)-sulfanylidene-λ5-phosphane
CID 164511717
bis(2-ethylhexoxy)-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]-sulfanylidene-λ5-phosphane
CID 102462092
dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 87604085
6,6-bis(2-ethylhexoxy)hexanoic acid
CID 174259034
azane;bis(2-ethylhexyl) hydrogen phosphate;carbonic acid
CID 174232121
CID 54607094
CID 54607094
bis(2-ethylhexyl) hydrogen phosphate;2-chloropropanoic acid
CID 174379477
hexakis(bis(2-ethylhexoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide
CID 173290359

Frequently Asked Questions

What is the IUPAC name of 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?
The IUPAC name of 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid (CID 122658889) is 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?
The canonical SMILES for 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid is CCCCC(CC)COP(=S)(OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)SCC(C)OP(=S)(OC(C)CSP(=S)(OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)OC(C)CSP(=S)(OCC(CC)CCCC)OCC(CC)CCCC)SCCC(=O)O.
What is the InChIKey of 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?
The InChIKey is XAGFQIYJDJRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H177O16P7S14/c1-23-39-47-77(31-9)57-88-102(109,89-58-78(32-10)48-40-24-2)117-65-71(17)98-107(114,99-72(18)66-118-103(110,90-59-79(33-11)49-41-25-3)91-60-80(34-12)50-42-26-4)121-69-75(21)96-106(113,116-56-55-85(86)87)97-76(22)70-122-108(115,100-73(19)67-119-104(111,92-61-81(35-13)51-43-27-5)93-62-82(36-14)52-44-28-6)101-74(20)68-120-105(112,94-63-83(37-15)53-45-29-7)95-64-84(38-16)54-46-30-8/h71-84H,23-70H2,1-22H3,(H,86,87).
What are the key properties of 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid?
3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid has a molecular weight of 2121.09 g/mol, XLogP of 34.46, 90 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[1-[bis[1-[bis(2-ethylhexoxy)phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propan-2-yloxy]phosphinothioylsulfanyl]propanoic acid is sourced from PubChem (CID 122658889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).