tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate

C18H24O6S3 — CID 129159657

IUPACtris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
SMILESO=C(OCCCS)c1cc(C(=O)OCCCS)cc(C(=O)OCCCS)c1
InChIInChI=1S/C18H24O6S3/c19-16(22-4-1-7-25)13-10-14(17(20)23-5-2-8-26)12-15(11-13)18(21)24-6-3-9-27/h10-12,25-27H,1-9H2
InChIKeyBWBMOKDPLKGCCG-UHFFFAOYSA-N
MW432.59 g/mol
LogP3.12
Rot. Bonds12

About tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate

tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate (PubChem CID 129159657) has the molecular formula C18H24O6S3 and a molecular weight of 432.59 g/mol. Its IUPAC name is tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
PubChem CID129159657
Molecular FormulaC18H24O6S3
Molecular Weight432.59 g/mol
Exact Mass432.07
IUPAC Nametris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate
SMILESO=C(OCCCS)c1cc(C(=O)OCCCS)cc(C(=O)OCCCS)c1
InChIInChI=1S/C18H24O6S3/c19-16(22-4-1-7-25)13-10-14(17(20)23-5-2-8-26)12-15(11-13)18(21)24-6-3-9-27/h10-12,25-27H,1-9H2
InChIKeyBWBMOKDPLKGCCG-UHFFFAOYSA-N
XLogP3.12
TPSA78.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.12
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
11-sulfanylundecyl 4-cyanobenzoate
CID 56605381
bis[3-(dimethylamino)propyl] benzene-1,3-dicarboxylate
CID 139953071
3-(dimethylamino)propyl 3,5-dihydroxybenzoate
CID 178080897
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
bis(3-chloropropyl) benzene-1,3-dicarboxylate
CID 101326811
tris[20-(trifluoromethylsulfonyloxy)icosyl] benzene-1,3,5-tricarboxylate
CID 102361363
tris(7,8-dibromooctyl) benzene-1,3,5-tricarboxylate
CID 87772934
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952

Frequently Asked Questions

What is the IUPAC name of tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate (CID 129159657) is tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate is O=C(OCCCS)c1cc(C(=O)OCCCS)cc(C(=O)OCCCS)c1.
What is the InChIKey of tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate?
The InChIKey is BWBMOKDPLKGCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6S3/c19-16(22-4-1-7-25)13-10-14(17(20)23-5-2-8-26)12-15(11-13)18(21)24-6-3-9-27/h10-12,25-27H,1-9H2.
What are the key properties of tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate?
tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate has a molecular weight of 432.59 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-sulfanylpropyl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 129159657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).