[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate

C10H11F3O4S — CID 87402636

IUPAC[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O4S/c1-18(15,16)17-6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5,9,14H,6H2,1H3/t9-/m1/s1
InChIKeyDILLNTYVXWBWMS-SECBINFHSA-N
MW284.26 g/mol
LogP1.72
Rot. Bonds4

About [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate

[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate (PubChem CID 87402636) has the molecular formula C10H11F3O4S and a molecular weight of 284.26 g/mol. Its IUPAC name is [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
PubChem CID87402636
Molecular FormulaC10H11F3O4S
Molecular Weight284.26 g/mol
Exact Mass284.03
IUPAC Name[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3O4S/c1-18(15,16)17-6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5,9,14H,6H2,1H3/t9-/m1/s1
InChIKeyDILLNTYVXWBWMS-SECBINFHSA-N
XLogP1.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87403220
[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87788193
(1R)-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 10192650
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
[(1R,4R)-4-methylsulfonyloxy-1,4-bis[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 122394942
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
N-[2-[[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]ethyl]methanesulfonamide
CID 60909343
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
2-(methylamino)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 60903965
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791
(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
CID 132560145
2-[2-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]propyl methanesulfonate
CID 59729429

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The IUPAC name of [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate (CID 87402636) is [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
The InChIKey is DILLNTYVXWBWMS-SECBINFHSA-N. The full InChI is InChI=1S/C10H11F3O4S/c1-18(15,16)17-6-9(14)7-2-4-8(5-3-7)10(11,12)13/h2-5,9,14H,6H2,1H3/t9-/m1/s1.
What are the key properties of [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate?
[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate has a molecular weight of 284.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate is sourced from PubChem (CID 87402636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).