Sulfo-Smcc Sodium

CAS: 92921-24-9 | C16H18N2NaO9S

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CAS Registry Number: 92921-24-9

Molecular Formula: C16H18N2NaO9S

Molecular Mass: 437.38 g/mol

Sulfo-Smcc Sodium

Cyclohexanecarboxylic acid, 4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]-, 2,5-dioxo-3-sulfo-1-pyrrolidinyl ester, sodium salt (1:1)

3-Pyrrolidinesulfonic acid, 1-[[[4-[(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)methyl]cyclohexyl]carbonyl]oxy]-2,5-dioxo-, sodium salt

Sulfo-SMCC sodium

Sulfosuccinimidyl 4-(N-maleimidomethyl)cyclohexane-1-carboxylate

Sulfo-SMCC

O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(CN2C(=O)C=CC2=O)CC1.[Na]

InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);

NMR, IR, and Mass spectral data

1H NMR

13C NMR

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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	437.38 g/mol	CAS Common Chemistry
	437.38200000000023 g/mol	RDKit
	437.063070436 g/mol	RDKit
Canonical SMILES	[Na].O=C1C=CC(=O)N1CC2CCC(C(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)CC2	CAS Common Chemistry
InChI	InChI=1S/C16H18N2O9S.Na/c19-12-5-6-13(20)17(12)8-9-1-3-10(4-2-9)16(23)27-18-14(21)7-11(15(18)22)28(24,25)26;/h5-6,9-11H,1-4,7-8H2,(H,24,25,26);	CAS Common Chemistry
InChI Key	InChIKey=VRMVBDHSLMDJAD-UHFFFAOYSA-N	CAS Common Chemistry
Name	Sulfo-SMCC sodium	CAS Common Chemistry
Heavy Atom Count	29	RDKit
Hydrogen Bond Acceptors	8	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	155.43 Å²	RDKit
LogP	-1.1894999999999987	RDKit
Molar Refractivity	94.96060000000004	RDKit