9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid

C27H30O2S3 — CID 87749793

IUPAC9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid
SMILESO=C(O)C(S)CCCC(S)CC(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O2S3/c28-26(29)24(31)18-10-17-23(30)19-25(32)27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-25,30-32H,10,17-19H2,(H,28,29)
InChIKeyHKZIZWRISJSNIE-UHFFFAOYSA-N
MW482.74 g/mol
LogP6.56
Rot. Bonds11

About 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid

9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid (PubChem CID 87749793) has the molecular formula C27H30O2S3 and a molecular weight of 482.74 g/mol. Its IUPAC name is 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid.

Molecular Properties

Compound Name9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid
PubChem CID87749793
Molecular FormulaC27H30O2S3
Molecular Weight482.74 g/mol
Exact Mass482.14
IUPAC Name9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid
SMILESO=C(O)C(S)CCCC(S)CC(S)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O2S3/c28-26(29)24(31)18-10-17-23(30)19-25(32)27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-25,30-32H,10,17-19H2,(H,28,29)
InChIKeyHKZIZWRISJSNIE-UHFFFAOYSA-N
XLogP6.56
TPSA37.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.74
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4,4,4-triphenyl-3-sulfanylbutanoic acid
CID 56983264
4-phenyl-2-tritylbutanoic acid
CID 174300549
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
2-chloro-3-hydroxy-3,3-diphenylpropanoic acid
CID 87898633
6-sulfanyl-2-tritylhexanal
CID 87059913
5-carbamoyl-6,6,6-triphenylhexanoic acid
CID 57145609
6-methyl-2,2-diphenylheptanoic acid
CID 141362939
(2S)-2-methanethioyl-3,3,3-triphenylpropanoic acid
CID 20610846
2-sulfanylicosanoic acid
CID 18417186
(2,2-dichloro-1,1-diphenylethyl)benzene
CID 141484377
(2S)-2-amino-3-hydroxy-3,3-diphenylpropanoic acid
CID 168862010

Frequently Asked Questions

What is the IUPAC name of 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid?
The IUPAC name of 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid (CID 87749793) is 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid.
What is the SMILES notation for 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid?
The canonical SMILES for 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid is O=C(O)C(S)CCCC(S)CC(S)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid?
The InChIKey is HKZIZWRISJSNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2S3/c28-26(29)24(31)18-10-17-23(30)19-25(32)27(20-11-4-1-5-12-20,21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-25,30-32H,10,17-19H2,(H,28,29).
What are the key properties of 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid?
9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid has a molecular weight of 482.74 g/mol, XLogP of 6.56, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid is sourced from PubChem (CID 87749793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).