2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid

C26H19F5O5S2 — CID 173090092

IUPAC2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCOc1ccc(-c2cccc(S)c2-c2ccc(OC)cc2)cc1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18O2S.C6HF5O3S/c1-21-16-10-6-14(7-11-16)18-4-3-5-19(23)20(18)15-8-12-17(22-2)13-9-15;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h3-13,23H,1-2H3;(H,12,13,14)
InChIKeyCQRXSUDDTYJSDX-UHFFFAOYSA-N
MW570.56 g/mol
LogP6.96
Rot. Bonds5

About 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid

2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid (PubChem CID 173090092) has the molecular formula C26H19F5O5S2 and a molecular weight of 570.56 g/mol. Its IUPAC name is 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid
PubChem CID173090092
Molecular FormulaC26H19F5O5S2
Molecular Weight570.56 g/mol
Exact Mass570.06
IUPAC Name2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid
SMILESCOc1ccc(-c2cccc(S)c2-c2ccc(OC)cc2)cc1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H18O2S.C6HF5O3S/c1-21-16-10-6-14(7-11-16)18-4-3-5-19(23)20(18)15-8-12-17(22-2)13-9-15;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h3-13,23H,1-2H3;(H,12,13,14)
InChIKeyCQRXSUDDTYJSDX-UHFFFAOYSA-N
XLogP6.96
TPSA72.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The IUPAC name of 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid (CID 173090092) is 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid.
What is the SMILES notation for 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The canonical SMILES for 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid is COc1ccc(-c2cccc(S)c2-c2ccc(OC)cc2)cc1.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
The InChIKey is CQRXSUDDTYJSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O2S.C6HF5O3S/c1-21-16-10-6-14(7-11-16)18-4-3-5-19(23)20(18)15-8-12-17(22-2)13-9-15;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h3-13,23H,1-2H3;(H,12,13,14).
What are the key properties of 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid?
2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid has a molecular weight of 570.56 g/mol, XLogP of 6.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-methoxyphenyl)benzenethiol;2,3,4,5,6-pentafluorobenzenesulfonic acid is sourced from PubChem (CID 173090092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).