bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium

C32H35O9S2+ — CID 166590257

IUPACbis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium
SMILESCOc1ccc(S(=O)c2cc(OC)c(OC)cc2[S+](c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H35O9S2/c1-34-23-12-9-20(15-26(23)37-4)42(21-10-13-24(35-2)27(16-21)38-5)31-18-29(40-7)30(41-8)19-32(31)43(33)22-11-14-25(36-3)28(17-22)39-6/h9-19H,1-8H3/q+1
InChIKeyILVYHYDPNRQISI-UHFFFAOYSA-N
MW627.76 g/mol
LogP6.02
Rot. Bonds13

About bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium

bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium (PubChem CID 166590257) has the molecular formula C32H35O9S2+ and a molecular weight of 627.76 g/mol. Its IUPAC name is bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium.

Molecular Properties

Compound Namebis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium
PubChem CID166590257
Molecular FormulaC32H35O9S2+
Molecular Weight627.76 g/mol
Exact Mass627.17
IUPAC Namebis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium
SMILESCOc1ccc(S(=O)c2cc(OC)c(OC)cc2[S+](c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C32H35O9S2/c1-34-23-12-9-20(15-26(23)37-4)42(21-10-13-24(35-2)27(16-21)38-5)31-18-29(40-7)30(41-8)19-32(31)43(33)22-11-14-25(36-3)28(17-22)39-6/h9-19H,1-8H3/q+1
InChIKeyILVYHYDPNRQISI-UHFFFAOYSA-N
XLogP6.02
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium?
The IUPAC name of bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium (CID 166590257) is bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium.
What is the SMILES notation for bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium?
The canonical SMILES for bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium is COc1ccc(S(=O)c2cc(OC)c(OC)cc2[S+](c2ccc(OC)c(OC)c2)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium?
The InChIKey is ILVYHYDPNRQISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35O9S2/c1-34-23-12-9-20(15-26(23)37-4)42(21-10-13-24(35-2)27(16-21)38-5)31-18-29(40-7)30(41-8)19-32(31)43(33)22-11-14-25(36-3)28(17-22)39-6/h9-19H,1-8H3/q+1.
What are the key properties of bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium?
bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium has a molecular weight of 627.76 g/mol, XLogP of 6.02, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)sulfinyl-4,5-dimethoxyphenyl]sulfanium is sourced from PubChem (CID 166590257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).