1,3,5-Naphthalenetrisulfonic Acid

CAS: 6654-64-4 · C10H8O9S3

2D Structure

Loading 3D structure...

CAS Registry Number

6654-64-4

SMILES

O=S(=O)(O)c1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1

InChI Key

INMHJULHWVWVFN-UHFFFAOYSA-N

InChI

InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	368.37 g/mol	CAS Common Chemistry
	368.3660000000001 g/mol	RDKit
	368.366 g/mol	RDKit
	368.345 g/mol	chempirical lib
Canonical SMILES	O=S(=O)(O)C=1C=C2C(C=CC=C2S(=O)(=O)O)=C(C1)S(=O)(=O)O	CAS Common Chemistry
InChI	InChI=1S/C10H8O9S3/c11-20(12,13)6-4-8-7(10(5-6)22(17,18)19)2-1-3-9(8)21(14,15)16/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)	CAS Common Chemistry
InChI Key	InChIKey=INMHJULHWVWVFN-UHFFFAOYSA-N	CAS Common Chemistry
Name	1,3,5-Naphthalenetrisulfonic acid	CAS Common Chemistry
Heavy Atom Count	22	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	3	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	163.10999999999999 Å²	RDKit
	163.11 Å²	RDKit
LogP	0.5799000000000006	RDKit
	0.5799	RDKit
Molar Refractivity	73.39180000000003 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	367.93304483599997 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 368.37 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)