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

C24H22F3NO10S4 — CID 164724806

IUPAC2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid
SMILESCCS(=O)(=O)c1cc(NC(=O)C(F)(F)F)c2ccc3c(S(=O)(=O)CCS(=O)(=O)O)cc(S(=O)(=O)CC)c4ccc1c2c43
InChIInChI=1S/C24H22F3NO10S4/c1-3-39(30,31)18-11-17(28-23(29)24(25,26)27)13-5-6-16-20(41(34,35)9-10-42(36,37)38)12-19(40(32,33)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,36,37,38)
InChIKeyQTYVISJCONHLDU-UHFFFAOYSA-N
MW669.70 g/mol
LogP3.33
Rot. Bonds9

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

2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid (PubChem CID 164724806) has the molecular formula C24H22F3NO10S4 and a molecular weight of 669.70 g/mol. Its IUPAC name is 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid
PubChem CID164724806
Molecular FormulaC24H22F3NO10S4
Molecular Weight669.70 g/mol
Exact Mass669.01
IUPAC Name2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid
SMILESCCS(=O)(=O)c1cc(NC(=O)C(F)(F)F)c2ccc3c(S(=O)(=O)CCS(=O)(=O)O)cc(S(=O)(=O)CC)c4ccc1c2c43
InChIInChI=1S/C24H22F3NO10S4/c1-3-39(30,31)18-11-17(28-23(29)24(25,26)27)13-5-6-16-20(41(34,35)9-10-42(36,37)38)12-19(40(32,33)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,36,37,38)
InChIKeyQTYVISJCONHLDU-UHFFFAOYSA-N
XLogP3.33
TPSA185.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.70
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid?
The IUPAC name of 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid (CID 164724806) is 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid.
What is the SMILES notation for 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid?
The canonical SMILES for 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid is CCS(=O)(=O)c1cc(NC(=O)C(F)(F)F)c2ccc3c(S(=O)(=O)CCS(=O)(=O)O)cc(S(=O)(=O)CC)c4ccc1c2c43.
What is the InChIKey of 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid?
The InChIKey is QTYVISJCONHLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO10S4/c1-3-39(30,31)18-11-17(28-23(29)24(25,26)27)13-5-6-16-20(41(34,35)9-10-42(36,37)38)12-19(40(32,33)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,36,37,38).
What are the key properties of 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid?
2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid has a molecular weight of 669.70 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(ethylsulfonyl)-8-[(2,2,2-trifluoroacetyl)amino]pyren-1-yl]sulfonylethanesulfonic acid is sourced from PubChem (CID 164724806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).