4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid

C15H16F4O3S — CID 123861541

IUPAC4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC=CC(=CC)C(C)(C)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C15H16F4O3S/c1-5-7-8(6-2)15(3,4)9-10(16)12(18)14(23(20,21)22)13(19)11(9)17/h5-7H,1-4H3,(H,20,21,22)
InChIKeyNIKKRMLIENTVSU-UHFFFAOYSA-N
MW352.35 g/mol
LogP4.29
Rot. Bonds4

About 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 123861541) has the molecular formula C15H16F4O3S and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID123861541
Molecular FormulaC15H16F4O3S
Molecular Weight352.35 g/mol
Exact Mass352.08
IUPAC Name4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC=CC(=CC)C(C)(C)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C15H16F4O3S/c1-5-7-8(6-2)15(3,4)9-10(16)12(18)14(23(20,21)22)13(19)11(9)17/h5-7H,1-4H3,(H,20,21,22)
InChIKeyNIKKRMLIENTVSU-UHFFFAOYSA-N
XLogP4.29
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 123861541) is 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid is CC=CC(=CC)C(C)(C)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is NIKKRMLIENTVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O3S/c1-5-7-8(6-2)15(3,4)9-10(16)12(18)14(23(20,21)22)13(19)11(9)17/h5-7H,1-4H3,(H,20,21,22).
What are the key properties of 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 352.35 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylidene-2-methylhex-4-en-2-yl)-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 123861541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).