disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate

C12H8Na2O8S3 — CID 167311689

IUPACdisodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C12H10O8S3.2Na/c13-21(14,9-1-5-11(6-2-9)22(15,16)17)10-3-7-12(8-4-10)23(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyVSIIECFETDPYHQ-UHFFFAOYSA-L
MW422.37 g/mol
LogP-5.66
Rot. Bonds4

About disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate

disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate (PubChem CID 167311689) has the molecular formula C12H8Na2O8S3 and a molecular weight of 422.37 g/mol. Its IUPAC name is disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate.

Molecular Properties

Compound Namedisodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
PubChem CID167311689
Molecular FormulaC12H8Na2O8S3
Molecular Weight422.37 g/mol
Exact Mass421.92
IUPAC Namedisodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
SMILESO=S(=O)([O-])c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C12H10O8S3.2Na/c13-21(14,9-1-5-11(6-2-9)22(15,16)17)10-3-7-12(8-4-10)23(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2
InChIKeyVSIIECFETDPYHQ-UHFFFAOYSA-L
XLogP-5.66
TPSA148.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 5-5.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
sodium;benzenesulfonate;hydrate
CID 23670746
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
CID 101250013
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
lithium 4-sulfanylbenzenesulfonate
CID 175339798
aluminum;benzene;benzenesulfonate
CID 174875104
sodium 4-(chloromethyl)benzenesulfonate
CID 23576659

Frequently Asked Questions

What is the IUPAC name of disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate?
The IUPAC name of disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate (CID 167311689) is disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate.
What is the SMILES notation for disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate?
The canonical SMILES for disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate is O=S(=O)([O-])c1ccc(S(=O)(=O)c2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate?
The InChIKey is VSIIECFETDPYHQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10O8S3.2Na/c13-21(14,9-1-5-11(6-2-9)22(15,16)17)10-3-7-12(8-4-10)23(18,19)20;;/h1-8H,(H,15,16,17)(H,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate?
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate has a molecular weight of 422.37 g/mol, XLogP of -5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate is sourced from PubChem (CID 167311689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).