2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride

C17H20ClNO3S — CID 162008841

IUPAC2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride
SMILESCS(=O)(=O)Cc1ccc(O)c(-c2ccc([C@H]3C[C@@H]3N)cc2)c1.Cl
InChIInChI=1S/C17H19NO3S.ClH/c1-22(20,21)10-11-2-7-17(19)15(8-11)13-5-3-12(4-6-13)14-9-16(14)18;/h2-8,14,16,19H,9-10,18H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyKWDNBYRHDQXZHY-XMZRARIVSA-N
MW353.87 g/mol
LogP2.84
Rot. Bonds4

About 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride

2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride (PubChem CID 162008841) has the molecular formula C17H20ClNO3S and a molecular weight of 353.87 g/mol. Its IUPAC name is 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride
PubChem CID162008841
Molecular FormulaC17H20ClNO3S
Molecular Weight353.87 g/mol
Exact Mass353.09
IUPAC Name2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride
SMILESCS(=O)(=O)Cc1ccc(O)c(-c2ccc([C@H]3C[C@@H]3N)cc2)c1.Cl
InChIInChI=1S/C17H19NO3S.ClH/c1-22(20,21)10-11-2-7-17(19)15(8-11)13-5-3-12(4-6-13)14-9-16(14)18;/h2-8,14,16,19H,9-10,18H2,1H3;1H/t14-,16+;/m1./s1
InChIKeyKWDNBYRHDQXZHY-XMZRARIVSA-N
XLogP2.84
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.87
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride?
The IUPAC name of 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride (CID 162008841) is 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride.
What is the SMILES notation for 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride?
The canonical SMILES for 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride is CS(=O)(=O)Cc1ccc(O)c(-c2ccc([C@H]3C[C@@H]3N)cc2)c1.Cl.
What is the InChIKey of 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride?
The InChIKey is KWDNBYRHDQXZHY-XMZRARIVSA-N. The full InChI is InChI=1S/C17H19NO3S.ClH/c1-22(20,21)10-11-2-7-17(19)15(8-11)13-5-3-12(4-6-13)14-9-16(14)18;/h2-8,14,16,19H,9-10,18H2,1H3;1H/t14-,16+;/m1./s1.
What are the key properties of 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride?
2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride has a molecular weight of 353.87 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-(methylsulfonylmethyl)phenol;hydrochloride is sourced from PubChem (CID 162008841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).