(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid

C17H27O7PS — CID 19705773

IUPAC(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
SMILESCCCc1ccc(OC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C17H27O7PS/c1-3-6-15-9-11-16(12-10-15)24-13-14(2)7-4-5-8-17(25(18,19)20)26(21,22)23/h7,9-12,17H,3-6,8,13H2,1-2H3,(H2,18,19,20)(H,21,22,23)/b14-7+
InChIKeyUQSPSJBGEAUWCJ-VGOFMYFVSA-N
MW406.44 g/mol
LogP3.53
Rot. Bonds11

About (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid

(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid (PubChem CID 19705773) has the molecular formula C17H27O7PS and a molecular weight of 406.44 g/mol. Its IUPAC name is (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
PubChem CID19705773
Molecular FormulaC17H27O7PS
Molecular Weight406.44 g/mol
Exact Mass406.12
IUPAC Name(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
SMILESCCCc1ccc(OC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C17H27O7PS/c1-3-6-15-9-11-16(12-10-15)24-13-14(2)7-4-5-8-17(25(18,19)20)26(21,22)23/h7,9-12,17H,3-6,8,13H2,1-2H3,(H2,18,19,20)(H,21,22,23)/b14-7+
InChIKeyUQSPSJBGEAUWCJ-VGOFMYFVSA-N
XLogP3.53
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
CID 54110486
(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
CID 150915824
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
1-(4-propylphenoxy)pentan-2-one
CID 62549961
2,3-dihydroxybutanedioic acid;bis(2-(4-propylphenoxy)acetohydrazide)
CID 19169516
methyl 2-(4-propylphenoxy)acetate
CID 19911850
4-[4-[(E)-3-chloro-2-methylprop-2-enoxy]phenyl]-N-propylbutan-2-amine
CID 106436815
2-methyl-4-(4-propylphenoxy)but-2-enoic acid
CID 77076248
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
2-[4-[3-(ethylamino)butyl]phenoxy]-N-propylacetamide
CID 43279784
1-[(Z,2E)-2-ethylidenepent-3-enoxy]-4-propylbenzene
CID 167457569

Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid?
The IUPAC name of (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid (CID 19705773) is (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid.
What is the SMILES notation for (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid?
The canonical SMILES for (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid is CCCc1ccc(OC/C(C)=C/CCCC(P(=O)(O)O)S(=O)(=O)O)cc1.
What is the InChIKey of (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid?
The InChIKey is UQSPSJBGEAUWCJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C17H27O7PS/c1-3-6-15-9-11-16(12-10-15)24-13-14(2)7-4-5-8-17(25(18,19)20)26(21,22)23/h7,9-12,17H,3-6,8,13H2,1-2H3,(H2,18,19,20)(H,21,22,23)/b14-7+.
What are the key properties of (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid?
(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid has a molecular weight of 406.44 g/mol, XLogP of 3.53, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid is sourced from PubChem (CID 19705773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).