NSC23005 sodium 1mg

CAT: 0628-A20665-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0628-A20665-1Size:1 mg

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CAS Number

1796596-46-7

Chemical Information

NSC23005 Sodium

CAS Number	1796596-46-7
PubChem CID	122705986
IUPAC Name	sodium 4-(cyclohexylsulfamoyl)benzoate
Molecular Formula	C13H16NNaO4S
Molecular Weight	305.33
Topological Polar Surface Area	94.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	20
Formal Charge	0
Complexity	407

SMILES

C1CCC(CC1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)[O-].[Na+]

InChI

InChI=1S/C13H17NO4S.Na/c15-13(16)10-6-8-12(9-7-10)19(17,18)14-11-4-2-1-3-5-11;/h6-9,11,14H,1-5H2,(H,15,16);/q;+1/p-1

InChIKey

MLHFBDVMTRIQMW-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 1796596-46-7

CID: 122705986

Formula: C13H16NNaO4S

MW: 305.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	305.33
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	305.06977345
Monoisotopic Mass	305.06977345
Topological Polar Surface Area	94.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	407
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	2
Compound Is Canonicalized	Yes