2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid

C26H24O12P2S4 — CID 19368965

IUPAC2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1P(CCP(c1ccccc1S(=O)(=O)O)c1ccccc1S(=O)(=O)O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H24O12P2S4/c27-41(28,29)23-13-5-1-9-19(23)39(20-10-2-6-14-24(20)42(30,31)32)17-18-40(21-11-3-7-15-25(21)43(33,34)35)22-12-4-8-16-26(22)44(36,37)38/h1-16H,17-18H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyYTBCFMAXSPQQOH-UHFFFAOYSA-N
MW718.68 g/mol
LogP2.24
Rot. Bonds11

About 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid

2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid (PubChem CID 19368965) has the molecular formula C26H24O12P2S4 and a molecular weight of 718.68 g/mol. Its IUPAC name is 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid
PubChem CID19368965
Molecular FormulaC26H24O12P2S4
Molecular Weight718.68 g/mol
Exact Mass717.96
IUPAC Name2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccccc1P(CCP(c1ccccc1S(=O)(=O)O)c1ccccc1S(=O)(=O)O)c1ccccc1S(=O)(=O)O
InChIInChI=1S/C26H24O12P2S4/c27-41(28,29)23-13-5-1-9-19(23)39(20-10-2-6-14-24(20)42(30,31)32)17-18-40(21-11-3-7-15-25(21)43(33,34)35)22-12-4-8-16-26(22)44(36,37)38/h1-16H,17-18H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKeyYTBCFMAXSPQQOH-UHFFFAOYSA-N
XLogP2.24
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.68
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 130332339
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CID 87510356
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CID 158712346
2-[[2-(benzenesulfonyl)phenyl]-phenylphosphanyl]benzenesulfonic acid;nickel
CID 174928340
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
disodium bis(2-(2-sulfophenyl)acetate)
CID 141231735
2-methylbenzenesulfonic acid
CID 6925

Frequently Asked Questions

What is the IUPAC name of 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid?
The IUPAC name of 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid (CID 19368965) is 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid.
What is the SMILES notation for 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid?
The canonical SMILES for 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid is O=S(=O)(O)c1ccccc1P(CCP(c1ccccc1S(=O)(=O)O)c1ccccc1S(=O)(=O)O)c1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid?
The InChIKey is YTBCFMAXSPQQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O12P2S4/c27-41(28,29)23-13-5-1-9-19(23)39(20-10-2-6-14-24(20)42(30,31)32)17-18-40(21-11-3-7-15-25(21)43(33,34)35)22-12-4-8-16-26(22)44(36,37)38/h1-16H,17-18H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38).
What are the key properties of 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid?
2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid has a molecular weight of 718.68 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bis(2-sulfophenyl)phosphanylethyl-(2-sulfophenyl)phosphanyl]benzenesulfonic acid is sourced from PubChem (CID 19368965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).