hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate

C27H51O7PS3 — CID 90752409

IUPAChexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate
SMILESCCCCCCOC(=O)C(C)OP(=S)(S[C@@H](C)C(=O)OCCCCCC)S[C@@H](C)C(=O)OCCCCCC
InChIInChI=1S/C27H51O7PS3/c1-7-10-13-16-19-31-25(28)22(4)34-35(36,37-23(5)26(29)32-20-17-14-11-8-2)38-24(6)27(30)33-21-18-15-12-9-3/h22-24H,7-21H2,1-6H3/t22?,23-,24-/m0/s1
InChIKeyIVQJOLRUVGGNTM-VYCPFJESSA-N
MW614.87 g/mol
LogP8.23
Rot. Bonds24

About hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate

hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate (PubChem CID 90752409) has the molecular formula C27H51O7PS3 and a molecular weight of 614.87 g/mol. Its IUPAC name is hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate.

Molecular Properties

Compound Namehexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate
PubChem CID90752409
Molecular FormulaC27H51O7PS3
Molecular Weight614.87 g/mol
Exact Mass614.25
IUPAC Namehexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate
SMILESCCCCCCOC(=O)C(C)OP(=S)(S[C@@H](C)C(=O)OCCCCCC)S[C@@H](C)C(=O)OCCCCCC
InChIInChI=1S/C27H51O7PS3/c1-7-10-13-16-19-31-25(28)22(4)34-35(36,37-23(5)26(29)32-20-17-14-11-8-2)38-24(6)27(30)33-21-18-15-12-9-3/h22-24H,7-21H2,1-6H3/t22?,23-,24-/m0/s1
InChIKeyIVQJOLRUVGGNTM-VYCPFJESSA-N
XLogP8.23
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Dodecyl 2-bis[(2-dodecoxy-2-oxoethyl)sulfanyl]phosphinothioyloxyacetate
CID 54464519
2,3-Bis(sulfanyl)propyl 2-(2-methoxyethoxy)acetate;cyclohexyl 3-sulfanylpropanoate
CID 159056372
Cyclohexyl 3-sulfanylpropanoate;2-sulfanylbutyl 2-(2-methoxyethoxy)acetate
CID 160212085

Frequently Asked Questions

What is the IUPAC name of hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate?
The IUPAC name of hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate (CID 90752409) is hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate.
What is the SMILES notation for hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate?
The canonical SMILES for hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate is CCCCCCOC(=O)C(C)OP(=S)(S[C@@H](C)C(=O)OCCCCCC)S[C@@H](C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate?
The InChIKey is IVQJOLRUVGGNTM-VYCPFJESSA-N. The full InChI is InChI=1S/C27H51O7PS3/c1-7-10-13-16-19-31-25(28)22(4)34-35(36,37-23(5)26(29)32-20-17-14-11-8-2)38-24(6)27(30)33-21-18-15-12-9-3/h22-24H,7-21H2,1-6H3/t22?,23-,24-/m0/s1.
What are the key properties of hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate?
hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate has a molecular weight of 614.87 g/mol, XLogP of 8.23, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-bis[[(2S)-1-hexoxy-1-oxopropan-2-yl]sulfanyl]phosphinothioyloxypropanoate is sourced from PubChem (CID 90752409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).