(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid

C19H35O6PS — CID 100914126

IUPAC(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
SMILESCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C19H35O6PS/c1-5-16(2)11-8-12-18(4)14-9-13-17(3)10-6-7-15-19(26(20,21)22)27(23,24)25/h10-11,14,19H,5-9,12-13,15H2,1-4H3,(H2,20,21,22)(H,23,24,25)/b16-11+,17-10+,18-14+
InChIKeyYIMPBNSVLQGLMR-HGAGMUQNSA-N
MW422.52 g/mol
LogP5.36
Rot. Bonds13

About (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid

(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid (PubChem CID 100914126) has the molecular formula C19H35O6PS and a molecular weight of 422.52 g/mol. Its IUPAC name is (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid.

Molecular Properties

Compound Name(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
PubChem CID100914126
Molecular FormulaC19H35O6PS
Molecular Weight422.52 g/mol
Exact Mass422.19
IUPAC Name(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
SMILESCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)O
InChIInChI=1S/C19H35O6PS/c1-5-16(2)11-8-12-18(4)14-9-13-17(3)10-6-7-15-19(26(20,21)22)27(23,24)25/h10-11,14,19H,5-9,12-13,15H2,1-4H3,(H2,20,21,22)(H,23,24,25)/b16-11+,17-10+,18-14+
InChIKeyYIMPBNSVLQGLMR-HGAGMUQNSA-N
XLogP5.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.52
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid?
The IUPAC name of (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid (CID 100914126) is (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid.
What is the SMILES notation for (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid?
The canonical SMILES for (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid is CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)O.
What is the InChIKey of (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid?
The InChIKey is YIMPBNSVLQGLMR-HGAGMUQNSA-N. The full InChI is InChI=1S/C19H35O6PS/c1-5-16(2)11-8-12-18(4)14-9-13-17(3)10-6-7-15-19(26(20,21)22)27(23,24)25/h10-11,14,19H,5-9,12-13,15H2,1-4H3,(H2,20,21,22)(H,23,24,25)/b16-11+,17-10+,18-14+.
What are the key properties of (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid?
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid has a molecular weight of 422.52 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid is sourced from PubChem (CID 100914126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).