[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate

C9H11ClO4S — CID 87788193

IUPAC[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClO4S/c1-15(12,13)14-6-9(11)7-2-4-8(10)5-3-7/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyZUNYGXHBKZSMIK-SECBINFHSA-N
MW250.70 g/mol
LogP1.35
Rot. Bonds4

About [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate

[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate (PubChem CID 87788193) has the molecular formula C9H11ClO4S and a molecular weight of 250.70 g/mol. Its IUPAC name is [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
PubChem CID87788193
Molecular FormulaC9H11ClO4S
Molecular Weight250.70 g/mol
Exact Mass250.01
IUPAC Name[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C9H11ClO4S/c1-15(12,13)14-6-9(11)7-2-4-8(10)5-3-7/h2-5,9,11H,6H2,1H3/t9-/m1/s1
InChIKeyZUNYGXHBKZSMIK-SECBINFHSA-N
XLogP1.35
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.70
LogP ≤ 51.35
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
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87402550
[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 87402636
[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate
CID 23290257
2-(4-chlorophenyl)-2-hydroxyethanesulfonyl chloride
CID 115047465
[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)propyl] methanesulfonate
CID 21499495
2-(4-chlorophenyl)sulfanyl-1-(4-methylsulfonylphenyl)ethanol
CID 110885157
[(2S)-2-(3-chlorophenyl)propyl] methanesulfonate
CID 129412331
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
[2-(4-chlorophenyl)-2-oxoethyl] methanesulfonate
CID 71560088
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
1-(4-chlorophenyl)-3-fluoropropan-1-ol
CID 146533212

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate?
The IUPAC name of [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate (CID 87788193) is [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate?
The canonical SMILES for [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate is CS(=O)(=O)OC[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate?
The InChIKey is ZUNYGXHBKZSMIK-SECBINFHSA-N. The full InChI is InChI=1S/C9H11ClO4S/c1-15(12,13)14-6-9(11)7-2-4-8(10)5-3-7/h2-5,9,11H,6H2,1H3/t9-/m1/s1.
What are the key properties of [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate?
[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate has a molecular weight of 250.70 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate is sourced from PubChem (CID 87788193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).