disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride

C22H20Cl2Na2O7S — CID 173402226

IUPACdisodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride
SMILESO=C(O)CCCC(O)C(Sc1ccc2c(=O)cc(C(=O)O)oc2c1)c1ccc(Cl)c(Cl)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H18Cl2O7S.2Na.2H/c23-14-7-4-11(8-15(14)24)21(16(25)2-1-3-20(27)28)32-12-5-6-13-17(26)10-19(22(29)30)31-18(13)9-12;;;;/h4-10,16,21,25H,1-3H2,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1
InChIKeyVHYSCJOGFAIZMB-UHFFFAOYSA-N
MW545.35 g/mol
LogP-0.52
Rot. Bonds9

About disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride

disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride (PubChem CID 173402226) has the molecular formula C22H20Cl2Na2O7S and a molecular weight of 545.35 g/mol. Its IUPAC name is disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride.

Molecular Properties

Compound Namedisodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride
PubChem CID173402226
Molecular FormulaC22H20Cl2Na2O7S
Molecular Weight545.35 g/mol
Exact Mass544.01
IUPAC Namedisodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride
SMILESO=C(O)CCCC(O)C(Sc1ccc2c(=O)cc(C(=O)O)oc2c1)c1ccc(Cl)c(Cl)c1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C22H18Cl2O7S.2Na.2H/c23-14-7-4-11(8-15(14)24)21(16(25)2-1-3-20(27)28)32-12-5-6-13-17(26)10-19(22(29)30)31-18(13)9-12;;;;/h4-10,16,21,25H,1-3H2,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1
InChIKeyVHYSCJOGFAIZMB-UHFFFAOYSA-N
XLogP-0.52
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride?
The IUPAC name of disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride (CID 173402226) is disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride.
What is the SMILES notation for disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride?
The canonical SMILES for disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride is O=C(O)CCCC(O)C(Sc1ccc2c(=O)cc(C(=O)O)oc2c1)c1ccc(Cl)c(Cl)c1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride?
The InChIKey is VHYSCJOGFAIZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2O7S.2Na.2H/c23-14-7-4-11(8-15(14)24)21(16(25)2-1-3-20(27)28)32-12-5-6-13-17(26)10-19(22(29)30)31-18(13)9-12;;;;/h4-10,16,21,25H,1-3H2,(H,27,28)(H,29,30);;;;/q;2*+1;2*-1.
What are the key properties of disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride?
disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride has a molecular weight of 545.35 g/mol, XLogP of -0.52, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;7-[5-carboxy-1-(3,4-dichlorophenyl)-2-hydroxypentyl]sulfanyl-4-oxochromene-2-carboxylic acid;hydride is sourced from PubChem (CID 173402226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).