[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate

[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate

CAS: 209736-59-4

Formula: C10H17BrO5S

SMILES: O.CC1(C)[C@@H]2CC[C@@]1(CS(O)(=O)=O)C(=O)[C@H]2Br

IUPAC: [(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptan-1-yl]methanesulfonic acid hydrate

InChI: InChI=1S/C10H15BrO4S.H2O/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H2/t6-,7+,10-;/m1./s1

Composition: C (36.48%), H (5.21%), Br (24.27%), O (24.30%), S (9.74%)

Molar Mass: 329.21

Atom Count: 34

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	3
Exact Mass	327.998008
Formal Charge	0
FSP3	0.9
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	RQZLIPHNDCFLPR-OFVIFIGMSA-N
Lipinski's Rule of Five	1
Molar Refractivity	62.11
Topological Polar Surface Area	71.44
Polarizability	25.38
Ring Count	2
Rotatable Bond Count	2

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