CID 87937963

C21H16N2Na2O7S2 — CID 87937963

IUPAC—
SMILESO=C(Nc1ccc2ccc(S(=O)(=O)O)cc2c1)Nc1ccc2ccc(S(=O)(=O)O)cc2c1.[Na].[Na]
InChIInChI=1S/C21H16N2O7S2.2Na/c24-21(22-17-5-1-13-3-7-19(31(25,26)27)11-15(13)9-17)23-18-6-2-14-4-8-20(32(28,29)30)12-16(14)10-18;;/h1-12H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;
InChIKeyGNFVEZJDZSCECI-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.37
Rot. Bonds4

About CID 87937963

CID 87937963 (PubChem CID 87937963) has the molecular formula C21H16N2Na2O7S2 and a molecular weight of 518.48 g/mol.

Molecular Properties

Compound NameCID 87937963
PubChem CID87937963
Molecular FormulaC21H16N2Na2O7S2
Molecular Weight518.48 g/mol
Exact Mass518.02
IUPAC Name—
SMILESO=C(Nc1ccc2ccc(S(=O)(=O)O)cc2c1)Nc1ccc2ccc(S(=O)(=O)O)cc2c1.[Na].[Na]
InChIInChI=1S/C21H16N2O7S2.2Na/c24-21(22-17-5-1-13-3-7-19(31(25,26)27)11-15(13)9-17)23-18-6-2-14-4-8-20(32(28,29)30)12-16(14)10-18;;/h1-12H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;
InChIKeyGNFVEZJDZSCECI-UHFFFAOYSA-N
XLogP3.37
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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naphthalene-2-sulfonic acid
CID 8420
5-[[6-[[6-[(3,5-dicarboxyphenyl)sulfamoyl]naphthalen-2-yl]carbamoylamino]naphthalen-2-yl]sulfonylamino]benzene-1,3-dicarboxylic acid
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CID 87753732
methanesulfonic acid;naphthalene-2-sulfonic acid
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8-hydroxy-7-[[4-[[4-[(1-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 23314479

Frequently Asked Questions

What is the IUPAC name of CID 87937963?
The IUPAC name of CID 87937963 (CID 87937963) is not available.
What is the SMILES notation for CID 87937963?
The canonical SMILES for CID 87937963 is O=C(Nc1ccc2ccc(S(=O)(=O)O)cc2c1)Nc1ccc2ccc(S(=O)(=O)O)cc2c1.[Na].[Na].
What is the InChIKey of CID 87937963?
The InChIKey is GNFVEZJDZSCECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O7S2.2Na/c24-21(22-17-5-1-13-3-7-19(31(25,26)27)11-15(13)9-17)23-18-6-2-14-4-8-20(32(28,29)30)12-16(14)10-18;;/h1-12H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;.
What are the key properties of CID 87937963?
CID 87937963 has a molecular weight of 518.48 g/mol, XLogP of 3.37, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87937963 is sourced from PubChem (CID 87937963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).