phosphorous acid;tris(1-sulfanyldecan-1-ol)

C30H69O6PS3 — CID 173449589

IUPACphosphorous acid;tris(1-sulfanyldecan-1-ol)
SMILESCCCCCCCCCC(O)S.CCCCCCCCCC(O)S.CCCCCCCCCC(O)S.OP(O)O
InChIInChI=1S/3C10H22OS.H3O3P/c3*1-2-3-4-5-6-7-8-9-10(11)12;1-4(2)3/h3*10-12H,2-9H2,1H3;1-3H
InChIKeyLWDKXUYCECGSDH-UHFFFAOYSA-N
MW653.05 g/mol
LogP9.32
Rot. Bonds24

About phosphorous acid;tris(1-sulfanyldecan-1-ol)

phosphorous acid;tris(1-sulfanyldecan-1-ol) (PubChem CID 173449589) has the molecular formula C30H69O6PS3 and a molecular weight of 653.05 g/mol. Its IUPAC name is phosphorous acid;tris(1-sulfanyldecan-1-ol).

Molecular Properties

Compound Namephosphorous acid;tris(1-sulfanyldecan-1-ol)
PubChem CID173449589
Molecular FormulaC30H69O6PS3
Molecular Weight653.05 g/mol
Exact Mass652.40
IUPAC Namephosphorous acid;tris(1-sulfanyldecan-1-ol)
SMILESCCCCCCCCCC(O)S.CCCCCCCCCC(O)S.CCCCCCCCCC(O)S.OP(O)O
InChIInChI=1S/3C10H22OS.H3O3P/c3*1-2-3-4-5-6-7-8-9-10(11)12;1-4(2)3/h3*10-12H,2-9H2,1H3;1-3H
InChIKeyLWDKXUYCECGSDH-UHFFFAOYSA-N
XLogP9.32
TPSA121.38 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.05
LogP ≤ 59.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-sulfanyloctan-1-ol
CID 21400591
1-sulfanylheptan-1-ol
CID 10441848
(9S,10S)-octadecane-9,10-dithiol
CID 98118372
nonacosane-7,20-diol
CID 174949468
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
dodecane-6-thiol
CID 18757094
(7R)-hexatriacontan-7-ol
CID 88529159
icosan-9-ol
CID 11983377
tetracosan-6-ol
CID 154265400
nonacosane-14,15-diol
CID 91509633
docosane-10,11-dithiol
CID 123269259
heptane-1,1-diol;hexane-1,1-diol
CID 161393558

Frequently Asked Questions

What is the IUPAC name of phosphorous acid;tris(1-sulfanyldecan-1-ol)?
The IUPAC name of phosphorous acid;tris(1-sulfanyldecan-1-ol) (CID 173449589) is phosphorous acid;tris(1-sulfanyldecan-1-ol).
What is the SMILES notation for phosphorous acid;tris(1-sulfanyldecan-1-ol)?
The canonical SMILES for phosphorous acid;tris(1-sulfanyldecan-1-ol) is CCCCCCCCCC(O)S.CCCCCCCCCC(O)S.CCCCCCCCCC(O)S.OP(O)O.
What is the InChIKey of phosphorous acid;tris(1-sulfanyldecan-1-ol)?
The InChIKey is LWDKXUYCECGSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H22OS.H3O3P/c3*1-2-3-4-5-6-7-8-9-10(11)12;1-4(2)3/h3*10-12H,2-9H2,1H3;1-3H.
What are the key properties of phosphorous acid;tris(1-sulfanyldecan-1-ol)?
phosphorous acid;tris(1-sulfanyldecan-1-ol) has a molecular weight of 653.05 g/mol, XLogP of 9.32, 24 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phosphorous acid;tris(1-sulfanyldecan-1-ol) is sourced from PubChem (CID 173449589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).