6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid

C19H25O6PS — CID 54273551

IUPAC6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
SMILESCC(=CCCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccc2ccccc2c1
InChIInChI=1S/C19H25O6PS/c1-15(6-2-5-9-19(26(20,21)22)27(23,24)25)10-11-16-12-13-17-7-3-4-8-18(17)14-16/h3-4,6-8,12-14,19H,2,5,9-11H2,1H3,(H2,20,21,22)(H,23,24,25)
InChIKeyRLVDEHNYKXVEHQ-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.28
Rot. Bonds9

About 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid

6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid (PubChem CID 54273551) has the molecular formula C19H25O6PS and a molecular weight of 412.44 g/mol. Its IUPAC name is 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid.

Molecular Properties

Compound Name6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
PubChem CID54273551
Molecular FormulaC19H25O6PS
Molecular Weight412.44 g/mol
Exact Mass412.11
IUPAC Name6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid
SMILESCC(=CCCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccc2ccccc2c1
InChIInChI=1S/C19H25O6PS/c1-15(6-2-5-9-19(26(20,21)22)27(23,24)25)10-11-16-12-13-17-7-3-4-8-18(17)14-16/h3-4,6-8,12-14,19H,2,5,9-11H2,1H3,(H2,20,21,22)(H,23,24,25)
InChIKeyRLVDEHNYKXVEHQ-UHFFFAOYSA-N
XLogP4.28
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.28
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

tripotassium;tris((E)-6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646050
tripotassium;hydride;(E)-6-methyl-8-(3-methylphenyl)-1-phosphonooct-5-ene-1-sulfonic acid
CID 174330246
6-methyl-1-phosphono-9-(4-propylphenyl)non-5-ene-1-sulfonic acid
CID 54110486
tripotassium;tris((E)-8-(3-methoxyphenyl)-6-methyl-1-phosphonooct-5-ene-1-sulfonate)
CID 139646118
(E)-6-methyl-1-phosphono-7-(4-propylphenoxy)hept-5-ene-1-sulfonic acid
CID 19705773
(E)-2-methyl-5-naphthalen-2-ylpent-2-enal
CID 10704370
naphthalen-2-ylmethylphosphonic acid
CID 3696145
CID 173007815
CID 173007815
(2E,6E)-3,7-dimethyl-8-naphthalen-2-ylocta-2,6-dien-1-ol
CID 122186589
[3-methyl-5-[methyl-(3-methyl-5-naphthalen-2-ylpent-2-enyl)amino]-2-oxooxolan-3-yl]phosphonic acid
CID 172796094
(3-methyl-6-phenylhex-3-enyl)benzene
CID 175487597
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid?
The IUPAC name of 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid (CID 54273551) is 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid.
What is the SMILES notation for 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid?
The canonical SMILES for 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid is CC(=CCCCC(P(=O)(O)O)S(=O)(=O)O)CCc1ccc2ccccc2c1.
What is the InChIKey of 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid?
The InChIKey is RLVDEHNYKXVEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25O6PS/c1-15(6-2-5-9-19(26(20,21)22)27(23,24)25)10-11-16-12-13-17-7-3-4-8-18(17)14-16/h3-4,6-8,12-14,19H,2,5,9-11H2,1H3,(H2,20,21,22)(H,23,24,25).
What are the key properties of 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid?
6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid has a molecular weight of 412.44 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-naphthalen-2-yl-1-phosphonooct-5-ene-1-sulfonic acid is sourced from PubChem (CID 54273551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).