antimony(3+);tris(octadecoxymethanethioate)

C57H111O6S3Sb — CID 173436522

IUPACantimony(3+);tris(octadecoxymethanethioate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[S-].CCCCCCCCCCCCCCCCCCOC(=O)[S-].CCCCCCCCCCCCCCCCCCOC(=O)[S-].[Sb+3]
InChIInChI=1S/3C19H38O2S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22;/h3*2-18H2,1H3,(H,20,22);/q;;;+3/p-3
InChIKeyPBRROVKHENSSPO-UHFFFAOYSA-K
MW1110.47 g/mol
LogP20.41
Rot. Bonds51

About antimony(3+);tris(octadecoxymethanethioate)

antimony(3+);tris(octadecoxymethanethioate) (PubChem CID 173436522) has the molecular formula C57H111O6S3Sb and a molecular weight of 1110.47 g/mol. Its IUPAC name is antimony(3+);tris(octadecoxymethanethioate).

Molecular Properties

Compound Nameantimony(3+);tris(octadecoxymethanethioate)
PubChem CID173436522
Molecular FormulaC57H111O6S3Sb
Molecular Weight1110.47 g/mol
Exact Mass1108.66
IUPAC Nameantimony(3+);tris(octadecoxymethanethioate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[S-].CCCCCCCCCCCCCCCCCCOC(=O)[S-].CCCCCCCCCCCCCCCCCCOC(=O)[S-].[Sb+3]
InChIInChI=1S/3C19H38O2S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22;/h3*2-18H2,1H3,(H,20,22);/q;;;+3/p-3
InChIKeyPBRROVKHENSSPO-UHFFFAOYSA-K
XLogP20.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.47
LogP ≤ 520.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

heptyl octyl carbonate
CID 21498015
dioctyl carbonate
CID 174882674
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
ditridecyl oxalate
CID 18377796
triheptacontyl hydrogen carbonate
CID 142754463
octacosyl carbamate
CID 160925840
heptaheptacontyl hydrogen carbonate
CID 162768324
azane;dioctyl carbonate
CID 174626203
CID 162323537
CID 162323537
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
azane;tetradecyl acetate
CID 87432458

Frequently Asked Questions

What is the IUPAC name of antimony(3+);tris(octadecoxymethanethioate)?
The IUPAC name of antimony(3+);tris(octadecoxymethanethioate) (CID 173436522) is antimony(3+);tris(octadecoxymethanethioate).
What is the SMILES notation for antimony(3+);tris(octadecoxymethanethioate)?
The canonical SMILES for antimony(3+);tris(octadecoxymethanethioate) is CCCCCCCCCCCCCCCCCCOC(=O)[S-].CCCCCCCCCCCCCCCCCCOC(=O)[S-].CCCCCCCCCCCCCCCCCCOC(=O)[S-].[Sb+3].
What is the InChIKey of antimony(3+);tris(octadecoxymethanethioate)?
The InChIKey is PBRROVKHENSSPO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C19H38O2S.Sb/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22;/h3*2-18H2,1H3,(H,20,22);/q;;;+3/p-3.
What are the key properties of antimony(3+);tris(octadecoxymethanethioate)?
antimony(3+);tris(octadecoxymethanethioate) has a molecular weight of 1110.47 g/mol, XLogP of 20.41, 51 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for antimony(3+);tris(octadecoxymethanethioate) is sourced from PubChem (CID 173436522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).