2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid

C24H22F3NO4S4 — CID 164724808

IUPAC2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid
SMILESCCSc1cc(NC(=O)C(F)(F)F)c2ccc3c(SCCS(=O)(=O)O)cc(SCC)c4ccc1c2c43
InChIInChI=1S/C24H22F3NO4S4/c1-3-33-18-11-17(28-23(29)24(25,26)27)13-5-6-16-20(35-9-10-36(30,31)32)12-19(34-4-2)15-8-7-14(18)21(13)22(15)16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,28,29)(H,30,31,32)
InChIKeyALXSBUANPNYEOF-UHFFFAOYSA-N
MW573.71 g/mol
LogP7.29
Rot. Bonds9

About 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid

2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid (PubChem CID 164724808) has the molecular formula C24H22F3NO4S4 and a molecular weight of 573.71 g/mol. Its IUPAC name is 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid.

Molecular Properties

Compound Name2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid
PubChem CID164724808
Molecular FormulaC24H22F3NO4S4
Molecular Weight573.71 g/mol
Exact Mass573.04
IUPAC Name2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid
SMILESCCSc1cc(NC(=O)C(F)(F)F)c2ccc3c(SCCS(=O)(=O)O)cc(SCC)c4ccc1c2c43
InChIInChI=1S/C24H22F3NO4S4/c1-3-33-18-11-17(28-23(29)24(25,26)27)13-5-6-16-20(35-9-10-36(30,31)32)12-19(34-4-2)15-8-7-14(18)21(13)22(15)16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,28,29)(H,30,31,32)
InChIKeyALXSBUANPNYEOF-UHFFFAOYSA-N
XLogP7.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid?
The IUPAC name of 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid (CID 164724808) is 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid.
What is the SMILES notation for 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid?
The canonical SMILES for 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid is CCSc1cc(NC(=O)C(F)(F)F)c2ccc3c(SCCS(=O)(=O)O)cc(SCC)c4ccc1c2c43.
What is the InChIKey of 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid?
The InChIKey is ALXSBUANPNYEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4S4/c1-3-33-18-11-17(28-23(29)24(25,26)27)13-5-6-16-20(35-9-10-36(30,31)32)12-19(34-4-2)15-8-7-14(18)21(13)22(15)16/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,28,29)(H,30,31,32).
What are the key properties of 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid?
2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid has a molecular weight of 573.71 g/mol, XLogP of 7.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(ethylsulfanyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfanylethanesulfonic acid is sourced from PubChem (CID 164724808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).