6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid

C19H31O6PS — CID 54110486

IUPAC6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
SMILESCCCc1ccc(CCCC(C)=CCCCC(P(=O)(O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C19H31O6PS/c1-3-7-17-12-14-18(15-13-17)10-6-9-16(2)8-4-5-11-19(26(20,21)22)27(23,24)25/h8,12-15,19H,3-7,9-11H2,1-2H3,(H2,20,21,22)(H,23,24,25)
InChIKeyNGTAQNZOSKKQNQ-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.47
Rot. Bonds12

About 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid

6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid (PubChem CID 54110486) has the molecular formula C19H31O6PS and a molecular weight of 418.49 g/mol. Its IUPAC name is 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
PubChem CID54110486
Molecular FormulaC19H31O6PS
Molecular Weight418.49 g/mol
Exact Mass418.16
IUPAC Name6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
SMILESCCCc1ccc(CCCC(C)=CCCCC(P(=O)(O)O)S(=O)(=O)O)cc1
InChIInChI=1S/C19H31O6PS/c1-3-7-17-12-14-18(15-13-17)10-6-9-16(2)8-4-5-11-19(26(20,21)22)27(23,24)25/h8,12-15,19H,3-7,9-11H2,1-2H3,(H2,20,21,22)(H,23,24,25)
InChIKeyNGTAQNZOSKKQNQ-UHFFFAOYSA-N
XLogP4.47
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.47
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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Related Compounds

(E)-6-methyl-8-(4-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 19705908
(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
CID 19705773
(5E,9E,13E)-6,10,14-trimethyl-1-phosphonohexadeca-5,9,13-triene-1-sulfonic acid
CID 100914126
6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
CID 54273551
(E)-8-[2-(aminomethyl)phenyl]-6-methyl-1-phosphonooct-5-ene-1-sulfonic acid
CID 150915824
tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 174330246
tripotassium;4-[4-(4-butylphenyl)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007679
tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646050
tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646118
(3E,7E)-4,8,12-trimethyl-1-phosphonotrideca-3,7,11-triene-1-sulfonic acid
CID 19705801
1-[ethoxy(methoxymethyl)phosphoryl]-6,10,14-trimethylpentadeca-5,9,13-triene-1-sulfonic acid
CID 54163485
CID 173007815
CID 173007815

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid?
The IUPAC name of 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid (CID 54110486) is 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid.
What is the SMILES notation for 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid?
The canonical SMILES for 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid is CCCc1ccc(CCCC(C)=CCCCC(P(=O)(O)O)S(=O)(=O)O)cc1.
What is the InChIKey of 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid?
The InChIKey is NGTAQNZOSKKQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31O6PS/c1-3-7-17-12-14-18(15-13-17)10-6-9-16(2)8-4-5-11-19(26(20,21)22)27(23,24)25/h8,12-15,19H,3-7,9-11H2,1-2H3,(H2,20,21,22)(H,23,24,25).
What are the key properties of 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid?
6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid has a molecular weight of 418.49 g/mol, XLogP of 4.47, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid is sourced from PubChem (CID 54110486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).