disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride

C6H7ClNa2O8S2 — CID 173021819

IUPACdisodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1Cl.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H5ClO8S2.2Na.2H/c7-4-3(16(10,11)12)1-2(8)5(9)6(4)17(13,14)15;;;;/h1,8-9H,(H,10,11,12)(H,13,14,15);;;;/q;2*+1;2*-1
InChIKeyFCPIUXCBNOZUJN-UHFFFAOYSA-N
MW352.68 g/mol
LogP-5.52
Rot. Bonds2

About disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride

disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride (PubChem CID 173021819) has the molecular formula C6H7ClNa2O8S2 and a molecular weight of 352.68 g/mol. Its IUPAC name is disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride.

Molecular Properties

Compound Namedisodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
PubChem CID173021819
Molecular FormulaC6H7ClNa2O8S2
Molecular Weight352.68 g/mol
Exact Mass351.91
IUPAC Namedisodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1Cl.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C6H5ClO8S2.2Na.2H/c7-4-3(16(10,11)12)1-2(8)5(9)6(4)17(13,14)15;;;;/h1,8-9H,(H,10,11,12)(H,13,14,15);;;;/q;2*+1;2*-1
InChIKeyFCPIUXCBNOZUJN-UHFFFAOYSA-N
XLogP-5.52
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.68
LogP ≤ 5-5.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
CID 173394878
CID 173394881
CID 173394881
potassium;2,5-dihydroxybenzene-1,4-disulfonic acid;hydride
CID 173216903
3,6-dichloro-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 3791964
sodium;4,5-dihydroxybenzene-1,3-disulfonic acid;hydride
CID 172995228
2,4-dihydroxybenzene-1,3,5-trisulfonic acid
CID 14197006
CID 173398336
CID 173398336
3-bromo-2,5-dichloro-4-hydroxybenzenesulfonic acid
CID 141308548
sodium;2,4-dichlorobenzenesulfonic acid;hydride
CID 173175851
3,6-dihydroxybenzene-1,2-disulfonic acid
CID 14848534
barium(2+);2,5-dichlorobenzenesulfonic acid;hydride
CID 173437131
CID 172733861
CID 172733861

Frequently Asked Questions

What is the IUPAC name of disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
The IUPAC name of disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride (CID 173021819) is disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride.
What is the SMILES notation for disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
The canonical SMILES for disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride is O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1Cl.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
The InChIKey is FCPIUXCBNOZUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO8S2.2Na.2H/c7-4-3(16(10,11)12)1-2(8)5(9)6(4)17(13,14)15;;;;/h1,8-9H,(H,10,11,12)(H,13,14,15);;;;/q;2*+1;2*-1.
What are the key properties of disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride?
disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride has a molecular weight of 352.68 g/mol, XLogP of -5.52, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-chloro-4,5-dihydroxybenzene-1,3-disulfonic acid;hydride is sourced from PubChem (CID 173021819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).