Macitentan Impurity 31

CAT: 1596-AR-M03730-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-M03730-01Size:10 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

2130971-14-9

Molecular Formula

C5H11NO5S

Molecular Weight

197.21

API Name

Macitentan

Chemical Information

(tert-Butoxycarbonyl)sulfamic acid

CAS Number	2130971-14-9
PubChem CID	87570520
IUPAC Name	(2-methylpropan-2-yl)oxycarbonylsulfamic acid
Molecular Formula	C5H11NO5S
Molecular Weight	197.21
XLogP	0
Topological Polar Surface Area	101
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	257

SMILES

CC(C)(C)OC(=O)NS(=O)(=O)O

InChI

InChI=1S/C5H11NO5S/c1-5(2,3)11-4(7)6-12(8,9)10/h1-3H3,(H,6,7)(H,8,9,10)

InChIKey

PTDZGJNEPIRDTH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2130971-14-9

CID: 87570520

Formula: C5H11NO5S

MW: 197.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	197.21
XLogP3	0
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	197.03579362
Monoisotopic Mass	197.03579362
Topological Polar Surface Area	101 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	257
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	1
Compound Is Canonicalized	Yes