[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate

C10H13ClO4S — CID 22562330

IUPAC[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC(O)CCc1ccccc1Cl
InChIInChI=1S/C10H13ClO4S/c1-16(13,14)15-10(12)7-6-8-4-2-3-5-9(8)11/h2-5,10,12H,6-7H2,1H3
InChIKeyVTCYXSWLZCNDQQ-UHFFFAOYSA-N
MW264.73 g/mol
LogP1.57
Rot. Bonds5

About [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate

[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate (PubChem CID 22562330) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate
PubChem CID22562330
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC(O)CCc1ccccc1Cl
InChIInChI=1S/C10H13ClO4S/c1-16(13,14)15-10(12)7-6-8-4-2-3-5-9(8)11/h2-5,10,12H,6-7H2,1H3
InChIKeyVTCYXSWLZCNDQQ-UHFFFAOYSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-chlorophenyl)ethyl]-4-phenylbutyl] methanesulfonate
CID 88753459
4-amino-1-(2-chlorophenyl)pentan-3-ol
CID 83924263
1-(2-chlorophenyl)-4-methylsulfonylbutan-2-ol
CID 62606385
3-(2-chlorophenyl)-1-cyclopropylpropan-1-ol
CID 63358080
6-(2-chlorophenyl)-2-methylhexan-3-ol
CID 64516556
4-amino-1-(2-chlorophenyl)heptan-3-ol
CID 83924269
2-[(2-chlorophenyl)methyl]-5-methylsulfonylpentan-1-ol
CID 66058467
2-amino-4-(2-chlorophenyl)butan-1-ol
CID 56656008
1-(2-chlorophenyl)-4-methylpentan-3-one
CID 43370393
2-(2-chlorophenyl)ethanol;ethane
CID 142279480
3-(2-chlorophenyl)-N-(3-hydroxybutyl)-N-methylpropanamide
CID 115673311
1-(2-chlorophenyl)-N-(3-hydroxybutyl)methanesulfonamide
CID 111977012

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
The IUPAC name of [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate (CID 22562330) is [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate.
What is the SMILES notation for [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
The canonical SMILES for [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate is CS(=O)(=O)OC(O)CCc1ccccc1Cl.
What is the InChIKey of [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
The InChIKey is VTCYXSWLZCNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4S/c1-16(13,14)15-10(12)7-6-8-4-2-3-5-9(8)11/h2-5,10,12H,6-7H2,1H3.
What are the key properties of [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate has a molecular weight of 264.73 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate is sourced from PubChem (CID 22562330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).