CID 173397882

C30H36O6S3Sb — CID 173397882

IUPAC—
SMILESO=C(CCS)OCc1ccccc1.O=C(CCS)OCc1ccccc1.O=C(CCS)OCc1ccccc1.[Sb]
InChIInChI=1S/3C10H12O2S.Sb/c3*11-10(6-7-13)12-8-9-4-2-1-3-5-9;/h3*1-5,13H,6-8H2;
InChIKeyQSTYRKJKQHLJBQ-UHFFFAOYSA-N
MW710.57 g/mol
LogP5.77
Rot. Bonds12

About CID 173397882

CID 173397882 (PubChem CID 173397882) has the molecular formula C30H36O6S3Sb and a molecular weight of 710.57 g/mol.

Molecular Properties

Compound NameCID 173397882
PubChem CID173397882
Molecular FormulaC30H36O6S3Sb
Molecular Weight710.57 g/mol
Exact Mass709.07
IUPAC Name—
SMILESO=C(CCS)OCc1ccccc1.O=C(CCS)OCc1ccccc1.O=C(CCS)OCc1ccccc1.[Sb]
InChIInChI=1S/3C10H12O2S.Sb/c3*11-10(6-7-13)12-8-9-4-2-1-3-5-9;/h3*1-5,13H,6-8H2;
InChIKeyQSTYRKJKQHLJBQ-UHFFFAOYSA-N
XLogP5.77
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.57
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 4-oxoheptanedioate
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4-O-amino 1-O-benzyl butanedioate
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benzyl 4-phenylbutanoate
CID 11961623
CID 88730426
CID 88730426
silver 4-oxo-4-phenylmethoxybutanoate
CID 22480517
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 2-sulfanylacetate;trimethylstannane
CID 173446613
1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 2-sulfanylacetate;11-methyldodecyl 2-sulfanylacetate;11-methyldodecyl 3-sulfanylpropanoate;6-methylheptyl 2-sulfanylacetate;6-methylheptyl 3-sulfanylpropanoate
CID 163467781

Frequently Asked Questions

What is the IUPAC name of CID 173397882?
The IUPAC name of CID 173397882 (CID 173397882) is not available.
What is the SMILES notation for CID 173397882?
The canonical SMILES for CID 173397882 is O=C(CCS)OCc1ccccc1.O=C(CCS)OCc1ccccc1.O=C(CCS)OCc1ccccc1.[Sb].
What is the InChIKey of CID 173397882?
The InChIKey is QSTYRKJKQHLJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H12O2S.Sb/c3*11-10(6-7-13)12-8-9-4-2-1-3-5-9;/h3*1-5,13H,6-8H2;.
What are the key properties of CID 173397882?
CID 173397882 has a molecular weight of 710.57 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173397882 is sourced from PubChem (CID 173397882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).