4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate

C14H8O6S2-2 — CID 101250013

IUPAC4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C#Cc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C14H10O6S2/c15-21(16,17)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22(18,19)20/h3-10H,(H,15,16,17)(H,18,19,20)/p-2
InChIKeyATPZOIOZWXWGNP-UHFFFAOYSA-L
MW336.35 g/mol
LogP0.89
Rot. Bonds2

About 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate

4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate (PubChem CID 101250013) has the molecular formula C14H8O6S2-2 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate.

Molecular Properties

Compound Name4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
PubChem CID101250013
Molecular FormulaC14H8O6S2-2
Molecular Weight336.35 g/mol
Exact Mass335.98
IUPAC Name4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate
SMILESO=S(=O)([O-])c1ccc(C#Cc2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C14H10O6S2/c15-21(16,17)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22(18,19)20/h3-10H,(H,15,16,17)(H,18,19,20)/p-2
InChIKeyATPZOIOZWXWGNP-UHFFFAOYSA-L
XLogP0.89
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzylazanium;4-[2-[4-[2-(4-sulfonatophenyl)ethynyl]phenyl]ethynyl]benzenesulfonate
CID 139187817
disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
sodium;benzenesulfonate;hydrate
CID 23670746
lithium;sodium;bis(4-hydroxybenzenesulfonate)
CID 173430636
sodium 4-methylsulfanylbenzenesulfonate
CID 175409375
bis(scandium(3+));tris(4-(4-sulfonatophenyl)benzenesulfonate)
CID 11700866
disodium;bis(4-hydroxybenzenesulfonate);dihydrate
CID 160943601
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
4-(2-phenylethynyl)benzenesulfonic acid
CID 19833141
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate?
The IUPAC name of 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate (CID 101250013) is 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate.
What is the SMILES notation for 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate?
The canonical SMILES for 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate is O=S(=O)([O-])c1ccc(C#Cc2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate?
The InChIKey is ATPZOIOZWXWGNP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O6S2/c15-21(16,17)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)22(18,19)20/h3-10H,(H,15,16,17)(H,18,19,20)/p-2.
What are the key properties of 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate?
4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate has a molecular weight of 336.35 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfonatophenyl)ethynyl]benzenesulfonate is sourced from PubChem (CID 101250013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).