[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate

C9H10Cl2O4S — CID 87402550

IUPAC[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2O4S/c1-16(13,14)15-5-9(12)6-2-3-7(10)8(11)4-6/h2-4,9,12H,5H2,1H3/t9-/m0/s1
InChIKeyFIVBHZMYSBKXSJ-VIFPVBQESA-N
MW285.15 g/mol
LogP2.00
Rot. Bonds4

About [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate

[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate (PubChem CID 87402550) has the molecular formula C9H10Cl2O4S and a molecular weight of 285.15 g/mol. Its IUPAC name is [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
PubChem CID87402550
Molecular FormulaC9H10Cl2O4S
Molecular Weight285.15 g/mol
Exact Mass283.97
IUPAC Name[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@H](O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H10Cl2O4S/c1-16(13,14)15-5-9(12)6-2-3-7(10)8(11)4-6/h2-4,9,12H,5H2,1H3/t9-/m0/s1
InChIKeyFIVBHZMYSBKXSJ-VIFPVBQESA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.00
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
[2-(3,4-dichlorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 23242292
1-(3,4-dichlorophenyl)-2-propoxyethanol
CID 62539379
[(2S)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl] methanesulfonate
CID 87402636
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
[2-hydroxy-2-(4-phenoxyphenyl)ethyl] methanesulfonate
CID 23290257
[(2S)-2-(3-chloro-4-fluorophenyl)-2-hydroxyethyl] 4-methylbenzenesulfonate
CID 118276750
(1S)-2-(4-chlorophenyl)sulfonyl-1-(3,4-dichlorophenyl)ethanol
CID 7085860
(3,4-dichlorophenyl)-hydroxymethanesulfonic acid
CID 103574429
1-amino-2-(3,4-dichlorophenyl)-4-methylsulfonylpentan-3-ol
CID 104522693
1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol
CID 44537014

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate?
The IUPAC name of [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate (CID 87402550) is [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate is CS(=O)(=O)OC[C@H](O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate?
The InChIKey is FIVBHZMYSBKXSJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10Cl2O4S/c1-16(13,14)15-5-9(12)6-2-3-7(10)8(11)4-6/h2-4,9,12H,5H2,1H3/t9-/m0/s1.
What are the key properties of [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate?
[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate has a molecular weight of 285.15 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl] methanesulfonate is sourced from PubChem (CID 87402550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).