3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid

C24H35O6PS2 — CID 132544716

IUPAC3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCP(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C24H35O6PS2/c1-2-3-4-5-6-7-8-9-10-11-18-31(21-14-12-16-23(19-21)32(25,26)27)22-15-13-17-24(20-22)33(28,29)30/h12-17,19-20H,2-11,18H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyGLSNQJOMICCPNB-UHFFFAOYSA-N
MW514.65 g/mol
LogP5.53
Rot. Bonds15

About 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid

3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid (PubChem CID 132544716) has the molecular formula C24H35O6PS2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
PubChem CID132544716
Molecular FormulaC24H35O6PS2
Molecular Weight514.65 g/mol
Exact Mass514.16
IUPAC Name3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESCCCCCCCCCCCCP(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C24H35O6PS2/c1-2-3-4-5-6-7-8-9-10-11-18-31(21-14-12-16-23(19-21)32(25,26)27)22-15-13-17-24(20-22)33(28,29)30/h12-17,19-20H,2-11,18H2,1H3,(H,25,26,27)(H,28,29,30)
InChIKeyGLSNQJOMICCPNB-UHFFFAOYSA-N
XLogP5.53
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-henicosylbenzenesulfonic acid
CID 101306236
3-nonacosylbenzenesulfonic acid
CID 101306363
3-nonylbenzenesulfonic acid
CID 14941614
benzenesulfonic acid;nonane
CID 158294552
3-dodecan-5-ylbenzenesulfonic acid
CID 57286794
3-[3-bis(3-sulfophenyl)phosphanylbutan-2-yl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 14387963
benzenesulfonic acid;methyl(trioctyl)azanium
CID 87092563
3-undecoxycarbonylbenzenesulfonic acid
CID 90246277
benzenesulfonic acid;octan-1-amine
CID 174942315
sodium;benzenesulfonic acid;hexadecane
CID 155229592
8-decylnaphthalene-2-sulfonic acid
CID 101315066
azane;3-[phenyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid
CID 173085808

Frequently Asked Questions

What is the IUPAC name of 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The IUPAC name of 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid (CID 132544716) is 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid is CCCCCCCCCCCCP(c1cccc(S(=O)(=O)O)c1)c1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
The InChIKey is GLSNQJOMICCPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35O6PS2/c1-2-3-4-5-6-7-8-9-10-11-18-31(21-14-12-16-23(19-21)32(25,26)27)22-15-13-17-24(20-22)33(28,29)30/h12-17,19-20H,2-11,18H2,1H3,(H,25,26,27)(H,28,29,30).
What are the key properties of 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid?
3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid has a molecular weight of 514.65 g/mol, XLogP of 5.53, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dodecyl-(3-sulfophenyl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 132544716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).