[3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate

C10H13ClO4S — CID 22562273

IUPAC[3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC(O)CCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO4S/c1-16(13,14)15-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10,12H,4,7H2,1H3
InChIKeyHXVRVJZRNKGLJP-UHFFFAOYSA-N
MW264.73 g/mol
LogP1.57
Rot. Bonds5

About [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate

[3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate (PubChem CID 22562273) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate
PubChem CID22562273
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name[3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC(O)CCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO4S/c1-16(13,14)15-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10,12H,4,7H2,1H3
InChIKeyHXVRVJZRNKGLJP-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

[3-(2-chlorophenyl)-1-hydroxypropyl] methanesulfonate
CID 22562330
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybutanoate
CID 101370684
1-amino-3-(4-chlorophenyl)propan-1-ol
CID 68900643
[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87403220
[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87788193
[3-(4-aminophenoxy)-1-hydroxypropyl] methanesulfonate
CID 6366997
(4-chlorophenyl)methyl-trihydroxyphosphanium
CID 57315316
3-chloro-5-(4-chlorophenyl)pentanoic acid
CID 22472002
(2S)-2,4-bis(4-chlorophenyl)butanoic acid
CID 129322566
4-(4-chlorophenyl)-1-methoxybutan-2-amine
CID 62321130
2-[2-(4-methylsulfonylphenyl)ethyl]propane-1,3-diol
CID 83926331
2-[2-(4-chlorophenyl)ethyl]-4-phenylbutanoic acid
CID 70553032

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
The IUPAC name of [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate (CID 22562273) is [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate.
What is the SMILES notation for [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
The canonical SMILES for [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate is CS(=O)(=O)OC(O)CCc1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
The InChIKey is HXVRVJZRNKGLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4S/c1-16(13,14)15-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,10,12H,4,7H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate?
[3-(4-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-(4-chlorophenyl)-1-hydroxypropyl] methanesulfonate is sourced from PubChem (CID 22562273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).