CID 158166559

C28H22Na2O6S2 — CID 158166559

IUPAC—
SMILESO=S(=O)(O)c1c(-c2ccccc2)cc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-25(19-17-22-12-6-2-7-13-22)24(18-16-21-10-4-1-5-11-21)20-26(28(27)36(32,33)34)23-14-8-3-9-15-23;;/h1-20H,(H,29,30,31)(H,32,33,34);;
InChIKeyFWXKQCGBXHFKDT-UHFFFAOYSA-N
MW564.59 g/mol
LogP5.43
Rot. Bonds7

About CID 158166559

CID 158166559 (PubChem CID 158166559) has the molecular formula C28H22Na2O6S2 and a molecular weight of 564.59 g/mol.

Molecular Properties

Compound NameCID 158166559
PubChem CID158166559
Molecular FormulaC28H22Na2O6S2
Molecular Weight564.59 g/mol
Exact Mass564.07
IUPAC Name—
SMILESO=S(=O)(O)c1c(-c2ccccc2)cc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1S(=O)(=O)O.[Na].[Na]
InChIInChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-25(19-17-22-12-6-2-7-13-22)24(18-16-21-10-4-1-5-11-21)20-26(28(27)36(32,33)34)23-14-8-3-9-15-23;;/h1-20H,(H,29,30,31)(H,32,33,34);;
InChIKeyFWXKQCGBXHFKDT-UHFFFAOYSA-N
XLogP5.43
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(2,4-disulfophenyl)-2,6-bis(2-phenylethenyl)benzene-1,3-disulfonic acid
CID 174938504
2-(2-phenylethenyl)-5-[4-(2-phenylethenyl)-3-sulfophenyl]benzenesulfonic acid
CID 54472586
stilbene;sulfuric acid
CID 67612140
3-hydroxy-6-phenylbenzene-1,2-disulfonic acid
CID 21278689
2-[2-[4-[4-(2-phenylethenyl)phenyl]phenyl]ethenyl]benzenesulfonic acid
CID 58971886
2-[(E)-2-phenylethenyl]azulene
CID 12674002
1-[(E)-2-phenylethenyl]-3-[3-[(E)-2-phenylethenyl]azulen-1-yl]azulene
CID 11167038
2-ethoxy-6-(2-phenylethenyl)benzenesulfonic acid
CID 154252253
CID 70569152
CID 70569152
2,3-bis(aminooxysulfonyl)-4-(2-phenylethenyl)benzenesulfonic acid
CID 174778762
2-hydroxy-6-phenylbenzenesulfonic acid
CID 19033639
ethene;1-phenyl-2-(2-phenylethenyl)benzene;hydrobromide
CID 174914865

Frequently Asked Questions

What is the IUPAC name of CID 158166559?
The IUPAC name of CID 158166559 (CID 158166559) is not available.
What is the SMILES notation for CID 158166559?
The canonical SMILES for CID 158166559 is O=S(=O)(O)c1c(-c2ccccc2)cc(C=Cc2ccccc2)c(C=Cc2ccccc2)c1S(=O)(=O)O.[Na].[Na].
What is the InChIKey of CID 158166559?
The InChIKey is FWXKQCGBXHFKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-25(19-17-22-12-6-2-7-13-22)24(18-16-21-10-4-1-5-11-21)20-26(28(27)36(32,33)34)23-14-8-3-9-15-23;;/h1-20H,(H,29,30,31)(H,32,33,34);;.
What are the key properties of CID 158166559?
CID 158166559 has a molecular weight of 564.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158166559 is sourced from PubChem (CID 158166559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).