2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid

C43H58O12P2S4 — CID 18757139

IUPAC2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCCCP(CCCCc1ccccc1S(=O)(=O)O)CCCP(CCCCc1ccccc1S(=O)(=O)O)CCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C43H58O12P2S4/c44-58(45,46)40-26-5-1-18-36(40)22-9-13-30-56(31-14-10-23-37-19-2-6-27-41(37)59(47,48)49)34-17-35-57(32-15-11-24-38-20-3-7-28-42(38)60(50,51)52)33-16-12-25-39-21-4-8-29-43(39)61(53,54)55/h1-8,18-21,26-29H,9-17,22-25,30-35H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyLULWOKJQTMPSRC-UHFFFAOYSA-N
MW957.14 g/mol
LogP9.42
Rot. Bonds28

About 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid

2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid (PubChem CID 18757139) has the molecular formula C43H58O12P2S4 and a molecular weight of 957.14 g/mol. Its IUPAC name is 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid
PubChem CID18757139
Molecular FormulaC43H58O12P2S4
Molecular Weight957.14 g/mol
Exact Mass956.23
IUPAC Name2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1CCCCP(CCCCc1ccccc1S(=O)(=O)O)CCCP(CCCCc1ccccc1S(=O)(=O)O)CCCCc1ccccc1S(=O)(=O)O
InChIInChI=1S/C43H58O12P2S4/c44-58(45,46)40-26-5-1-18-36(40)22-9-13-30-56(31-14-10-23-37-19-2-6-27-41(37)59(47,48)49)34-17-35-57(32-15-11-24-38-20-3-7-28-42(38)60(50,51)52)33-16-12-25-39-21-4-8-29-43(39)61(53,54)55/h1-8,18-21,26-29H,9-17,22-25,30-35H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyLULWOKJQTMPSRC-UHFFFAOYSA-N
XLogP9.42
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.14
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 22564411
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CID 14818387
2-(12-sulfododecyl)benzenesulfonic acid
CID 170699177
cadmium;2-dodecylbenzenesulfonic acid
CID 88779512
sodium 2-decylbenzenesulfonic acid
CID 23072893
2-dodecylbenzenesulfonic acid;iron
CID 87235143
2-dodecylbenzenesulfonic acid;methane
CID 160798835
2-dodecylbenzenesulfonic acid;gadolinium
CID 174982312
2-(5-methylhexyl)benzenesulfonic acid
CID 6455580
2-(10-methylundecyl)benzenesulfonic acid
CID 14767697
calcium;hydride;2-octylbenzenesulfonic acid
CID 175405346
sodium;2-hexadecylbenzenesulfonic acid;hydride
CID 173023486

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid?
The IUPAC name of 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid (CID 18757139) is 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid.
What is the SMILES notation for 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid?
The canonical SMILES for 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1CCCCP(CCCCc1ccccc1S(=O)(=O)O)CCCP(CCCCc1ccccc1S(=O)(=O)O)CCCCc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid?
The InChIKey is LULWOKJQTMPSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O12P2S4/c44-58(45,46)40-26-5-1-18-36(40)22-9-13-30-56(31-14-10-23-37-19-2-6-27-41(37)59(47,48)49)34-17-35-57(32-15-11-24-38-20-3-7-28-42(38)60(50,51)52)33-16-12-25-39-21-4-8-29-43(39)61(53,54)55/h1-8,18-21,26-29H,9-17,22-25,30-35H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55).
What are the key properties of 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid?
2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid has a molecular weight of 957.14 g/mol, XLogP of 9.42, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[bis[4-(2-sulfophenyl)butyl]phosphanyl]propyl-[4-(2-sulfophenyl)butyl]phosphanyl]butyl]benzenesulfonic acid is sourced from PubChem (CID 18757139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).