4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate

C18H11F4O3S2- — CID 140660536

IUPAC4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCc1cccc2cccc(Sc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c12
InChIInChI=1S/C18H12F4O3S2/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h3-8H,2H2,1H3,(H,23,24,25)/p-1
InChIKeyDVAOMPZCVBQAIP-UHFFFAOYSA-M
MW415.41 g/mol
LogP5.01
Rot. Bonds4

About 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate

4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 140660536) has the molecular formula C18H11F4O3S2- and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Name4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID140660536
Molecular FormulaC18H11F4O3S2-
Molecular Weight415.41 g/mol
Exact Mass415.01
IUPAC Name4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCCc1cccc2cccc(Sc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c12
InChIInChI=1S/C18H12F4O3S2/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h3-8H,2H2,1H3,(H,23,24,25)/p-1
InChIKeyDVAOMPZCVBQAIP-UHFFFAOYSA-M
XLogP5.01
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate (CID 140660536) is 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate is CCc1cccc2cccc(Sc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c12.
What is the InChIKey of 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is DVAOMPZCVBQAIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H12F4O3S2/c1-2-9-5-3-6-10-7-4-8-11(12(9)10)26-17-13(19)15(21)18(27(23,24)25)16(22)14(17)20/h3-8H,2H2,1H3,(H,23,24,25)/p-1.
What are the key properties of 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate?
4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 415.41 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-ethylnaphthalen-1-yl)sulfanyl-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 140660536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).