(3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate

C25H38O4S — CID 123521814

IUPAC(3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate
SMILESCC(C)C1=CC(C(C)C)=C(S(=O)(=O)OCCC(O)C2=CCCC=C2)CC(C(C)C)=C1
InChIInChI=1S/C25H38O4S/c1-17(2)21-14-22(18(3)4)16-25(23(15-21)19(5)6)30(27,28)29-13-12-24(26)20-10-8-7-9-11-20/h8,10-11,14-15,17-19,24,26H,7,9,12-13,16H2,1-6H3
InChIKeyLPUXTWKJTPABMI-UHFFFAOYSA-N
MW434.64 g/mol
LogP5.84
Rot. Bonds9

About (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate

(3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate (PubChem CID 123521814) has the molecular formula C25H38O4S and a molecular weight of 434.64 g/mol. Its IUPAC name is (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate.

Molecular Properties

Compound Name(3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate
PubChem CID123521814
Molecular FormulaC25H38O4S
Molecular Weight434.64 g/mol
Exact Mass434.25
IUPAC Name(3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate
SMILESCC(C)C1=CC(C(C)C)=C(S(=O)(=O)OCCC(O)C2=CCCC=C2)CC(C(C)C)=C1
InChIInChI=1S/C25H38O4S/c1-17(2)21-14-22(18(3)4)16-25(23(15-21)19(5)6)30(27,28)29-13-12-24(26)20-10-8-7-9-11-20/h8,10-11,14-15,17-19,24,26H,7,9,12-13,16H2,1-6H3
InChIKeyLPUXTWKJTPABMI-UHFFFAOYSA-N
XLogP5.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.64
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate?
The IUPAC name of (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate (CID 123521814) is (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate.
What is the SMILES notation for (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate?
The canonical SMILES for (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate is CC(C)C1=CC(C(C)C)=C(S(=O)(=O)OCCC(O)C2=CCCC=C2)CC(C(C)C)=C1.
What is the InChIKey of (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate?
The InChIKey is LPUXTWKJTPABMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4S/c1-17(2)21-14-22(18(3)4)16-25(23(15-21)19(5)6)30(27,28)29-13-12-24(26)20-10-8-7-9-11-20/h8,10-11,14-15,17-19,24,26H,7,9,12-13,16H2,1-6H3.
What are the key properties of (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate?
(3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate has a molecular weight of 434.64 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexa-1,5-dien-1-yl-3-hydroxypropyl) 2,4,6-tri(propan-2-yl)cyclohepta-1,3,5-triene-1-sulfonate is sourced from PubChem (CID 123521814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).