sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C28H22N2NaO10S2+ — CID 54611301

IUPACsodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccccc1O.[Na+]
InChIInChI=1S/C28H22N2O10S2.Na/c31-23-7-3-1-5-21(23)27(33)29-19-13-11-17(25(15-19)41(35,36)37)9-10-18-12-14-20(16-26(18)42(38,39)40)30-28(34)22-6-2-4-8-24(22)32;/h1-16,31-32H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40);/q;+1/b10-9+;
InChIKeyJBGKJMNRTRPZQQ-RRABGKBLSA-N
MW633.61 g/mol
LogP1.27
Rot. Bonds8

About sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 54611301) has the molecular formula C28H22N2NaO10S2+ and a molecular weight of 633.61 g/mol. Its IUPAC name is sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID54611301
Molecular FormulaC28H22N2NaO10S2+
Molecular Weight633.61 g/mol
Exact Mass633.06
IUPAC Namesodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccccc1O.[Na+]
InChIInChI=1S/C28H22N2O10S2.Na/c31-23-7-3-1-5-21(23)27(33)29-19-13-11-17(25(15-19)41(35,36)37)9-10-18-12-14-20(16-26(18)42(38,39)40)30-28(34)22-6-2-4-8-24(22)32;/h1-16,31-32H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40);/q;+1/b10-9+;
InChIKeyJBGKJMNRTRPZQQ-RRABGKBLSA-N
XLogP1.27
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.61
LogP ≤ 51.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-[(Z)-2-[4-[(1-hydroxynaphthalene-2-carbonyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54611291
sodium;hydride;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 174159816
sodium 5-(methylcarbamothioylamino)-2-[(E)-2-(2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 71487572
8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinoline-7-carbonyl)amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoylamino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]carbamoyl]quinoline-5-sulfonic acid
CID 5468227
5-(methylcarbamothioylamino)-2-[2-[4-(methylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 173494962
5-[(2-methoxyacetyl)amino]-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 89315900
5-amino-2-[(E)-2-(4-benzamidophenyl)ethenyl]benzenesulfonic acid
CID 19734786
sodium 5-acetamido-2-[(E)-2-[4-[(2-methoxyacetyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71486826
2-hydroxy-N-phenylbenzamide
CID 157209959
disodium;5-(phenylcarbamoylamino)-2-[2-[4-(phenylcarbamoylamino)-2-sulfonatophenyl]ethenyl]benzenesulfonate
CID 78410879
sodium 5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamothioylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487137
5-acetamido-2-[(E)-2-[4-(propan-2-ylcarbamoylamino)-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 71487411

Frequently Asked Questions

What is the IUPAC name of sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 54611301) is sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)c3ccccc3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1ccccc1O.[Na+].
What is the InChIKey of sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is JBGKJMNRTRPZQQ-RRABGKBLSA-N. The full InChI is InChI=1S/C28H22N2O10S2.Na/c31-23-7-3-1-5-21(23)27(33)29-19-13-11-17(25(15-19)41(35,36)37)9-10-18-12-14-20(16-26(18)42(38,39)40)30-28(34)22-6-2-4-8-24(22)32;/h1-16,31-32H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40);/q;+1/b10-9+;.
What are the key properties of sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 633.61 g/mol, XLogP of 1.27, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54611301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).