Nom: [3-(6-chloro-4-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-hydroxypropyl] 4-methylbenzenesulfonate

SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(CC2=C(C=C3CCCC3=C2O)Cl)O

Molecular Processing

Molecular formula

C19H21ClO5S

Molecular weight

396.89

Exact mass

396.0798

XLogP

3.15

TPSA

83.83

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.368

Molar refractivity

99.17

Supplementary Information

InChIKey: YBVMLMQKMRKFKI-UHFFFAOYSA-N

Synonymes

SCHEMBL3289637YBVMLMQKMRKFKI-UHFFFAOYSA-N(+/-)-3-(6-chloro-4-hydroxy-2,3-dihydro-1H-inden-5-yl)-2-hydroxypropyl 4-methylbenzenesulfonate