12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid

C52H76O10P2S — CID 87762901

IUPAC12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid
SMILESCc1ccc(Cc2cc(OCCCCCCCCCCCCP(=O)(O)O)ccc2S(=O)(=O)c2ccc(OCCCCCCCCCCCCP(=O)(O)O)cc2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C52H76O10P2S/c1-43-23-27-45(28-24-43)39-47-41-49(61-35-19-15-11-7-3-5-9-13-17-21-37-63(53,54)55)31-33-51(47)65(59,60)52-34-32-50(42-48(52)40-46-29-25-44(2)26-30-46)62-36-20-16-12-8-4-6-10-14-18-22-38-64(56,57)58/h23-34,41-42H,3-22,35-40H2,1-2H3,(H2,53,54,55)(H2,56,57,58)
InChIKeyXSPDCWPPSHBZRS-UHFFFAOYSA-N
MW955.18 g/mol
LogP13.23
Rot. Bonds34

About 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid

12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid (PubChem CID 87762901) has the molecular formula C52H76O10P2S and a molecular weight of 955.18 g/mol. Its IUPAC name is 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid.

Molecular Properties

Compound Name12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid
PubChem CID87762901
Molecular FormulaC52H76O10P2S
Molecular Weight955.18 g/mol
Exact Mass954.46
IUPAC Name12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid
SMILESCc1ccc(Cc2cc(OCCCCCCCCCCCCP(=O)(O)O)ccc2S(=O)(=O)c2ccc(OCCCCCCCCCCCCP(=O)(O)O)cc2Cc2ccc(C)cc2)cc1
InChIInChI=1S/C52H76O10P2S/c1-43-23-27-45(28-24-43)39-47-41-49(61-35-19-15-11-7-3-5-9-13-17-21-37-63(53,54)55)31-33-51(47)65(59,60)52-34-32-50(42-48(52)40-46-29-25-44(2)26-30-46)62-36-20-16-12-8-4-6-10-14-18-22-38-64(56,57)58/h23-34,41-42H,3-22,35-40H2,1-2H3,(H2,53,54,55)(H2,56,57,58)
InChIKeyXSPDCWPPSHBZRS-UHFFFAOYSA-N
XLogP13.23
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.18
LogP ≤ 513.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(4-phosphonobutoxy)naphthalen-2-yl]oxybutylphosphonic acid
CID 19613993
12-phenoxydodecylphosphonic acid
CID 102430070
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
2-methyl-4-octadecoxybenzenesulfonic acid
CID 87684045
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
butyl 2-[(2-benzyl-4-butoxyphenyl)sulfonylamino]-3,5-dimethylbenzoate
CID 70055236
sulfanium (2-benzyl-4-octadecoxyphenyl) trifluoromethanesulfonate
CID 18458495
[2-[2-(hydroxymethyl)-4-methylphenyl]sulfonyl-5-methylphenyl]methanol
CID 54465943
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
N-methyl-4-[2-[(4-methylphenyl)methyl]phenoxy]butan-1-amine
CID 12660349
2-methyl-6-(4-methylphenoxy)hexane-1-sulfonic acid
CID 142364160
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453

Frequently Asked Questions

What is the IUPAC name of 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid?
The IUPAC name of 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid (CID 87762901) is 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid.
What is the SMILES notation for 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid?
The canonical SMILES for 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid is Cc1ccc(Cc2cc(OCCCCCCCCCCCCP(=O)(O)O)ccc2S(=O)(=O)c2ccc(OCCCCCCCCCCCCP(=O)(O)O)cc2Cc2ccc(C)cc2)cc1.
What is the InChIKey of 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid?
The InChIKey is XSPDCWPPSHBZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76O10P2S/c1-43-23-27-45(28-24-43)39-47-41-49(61-35-19-15-11-7-3-5-9-13-17-21-37-63(53,54)55)31-33-51(47)65(59,60)52-34-32-50(42-48(52)40-46-29-25-44(2)26-30-46)62-36-20-16-12-8-4-6-10-14-18-22-38-64(56,57)58/h23-34,41-42H,3-22,35-40H2,1-2H3,(H2,53,54,55)(H2,56,57,58).
What are the key properties of 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid?
12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid has a molecular weight of 955.18 g/mol, XLogP of 13.23, 34 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[(4-methylphenyl)methyl]-4-[2-[(4-methylphenyl)methyl]-4-(12-phosphonododecoxy)phenyl]sulfonylphenoxy]dodecylphosphonic acid is sourced from PubChem (CID 87762901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).