4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium

C55H52O6S5 — CID 172839906

IUPAC4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium
SMILESCCc1cc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)c(CC)c4)cc3)c3ccc(Sc4ccc(C(C)=O)c(CC)c4)cc3)cc2)ccc1C(C)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H45O3S4.C7H8O3S/c1-7-34-28-40(16-25-46(34)31(4)49)52-37-10-19-43(20-11-37)55(44-21-12-38(13-22-44)53-41-17-26-47(32(5)50)35(8-2)29-41)45-23-14-39(15-24-45)54-42-18-27-48(33(6)51)36(9-3)30-42;1-6-2-4-7(5-3-6)11(8,9)10/h10-30H,7-9H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWQQJKWWDTBGMBR-UHFFFAOYSA-M
MW969.35 g/mol
LogP14.43
Rot. Bonds16

About 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium

4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium (PubChem CID 172839906) has the molecular formula C55H52O6S5 and a molecular weight of 969.35 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium
PubChem CID172839906
Molecular FormulaC55H52O6S5
Molecular Weight969.35 g/mol
Exact Mass968.24
IUPAC Name4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium
SMILESCCc1cc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)c(CC)c4)cc3)c3ccc(Sc4ccc(C(C)=O)c(CC)c4)cc3)cc2)ccc1C(C)=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C48H45O3S4.C7H8O3S/c1-7-34-28-40(16-25-46(34)31(4)49)52-37-10-19-43(20-11-37)55(44-21-12-38(13-22-44)53-41-17-26-47(32(5)50)35(8-2)29-41)45-23-14-39(15-24-45)54-42-18-27-48(33(6)51)36(9-3)30-42;1-6-2-4-7(5-3-6)11(8,9)10/h10-30H,7-9H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWQQJKWWDTBGMBR-UHFFFAOYSA-M
XLogP14.43
TPSA108.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.35
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium?
The IUPAC name of 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium (CID 172839906) is 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium.
What is the SMILES notation for 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium?
The canonical SMILES for 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium is CCc1cc(Sc2ccc([S+](c3ccc(Sc4ccc(C(C)=O)c(CC)c4)cc3)c3ccc(Sc4ccc(C(C)=O)c(CC)c4)cc3)cc2)ccc1C(C)=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium?
The InChIKey is WQQJKWWDTBGMBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H45O3S4.C7H8O3S/c1-7-34-28-40(16-25-46(34)31(4)49)52-37-10-19-43(20-11-37)55(44-21-12-38(13-22-44)53-41-17-26-47(32(5)50)35(8-2)29-41)45-23-14-39(15-24-45)54-42-18-27-48(33(6)51)36(9-3)30-42;1-6-2-4-7(5-3-6)11(8,9)10/h10-30H,7-9H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium?
4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium has a molecular weight of 969.35 g/mol, XLogP of 14.43, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;tris[4-(4-acetyl-3-ethylphenyl)sulfanylphenyl]sulfanium is sourced from PubChem (CID 172839906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).