3-(4-chlorophenyl)propyl methanesulfonate

C10H13ClO3S — CID 13079705

IUPAC3-(4-chlorophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO3S/c1-15(12,13)14-8-2-3-9-4-6-10(11)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyNPANKSZVBOAPFP-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.25
Rot. Bonds5

About 3-(4-chlorophenyl)propyl methanesulfonate

3-(4-chlorophenyl)propyl methanesulfonate (PubChem CID 13079705) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propyl methanesulfonate.

Molecular Properties

Compound Name3-(4-chlorophenyl)propyl methanesulfonate
PubChem CID13079705
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name3-(4-chlorophenyl)propyl methanesulfonate
SMILESCS(=O)(=O)OCCCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO3S/c1-15(12,13)14-8-2-3-9-4-6-10(11)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyNPANKSZVBOAPFP-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1-chloro-4-((2-(methylsulfonyl)ethenyl)-
CID 5463475
4-Chlorobenzyl methanesulfonate
CID 10889455
2-(4-Chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 244773
[5-[(4-Chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 135076939
3-Phenylpropyl methanesulfinate
CID 71350800
3-Phenylpropyl methanesulfonate
CID 11298849
2-(2,4-Dichlorophenyl)-pentanol methane-sulphonate
CID 21499629
1-Chloro-4-(2-hydroperoxyethyl)benzene
CID 86171555
(2,4-Dichlorophenyl)methyl methanesulfonate
CID 112694556
2-(3-Chlorophenyl)ethyl trifluoromethanesulfonate
CID 21800572
2-(4-Chlorophenyl)ethyl trifluoromethanesulfonate
CID 22314724
[4-(4-Chlorophenyl)-2-(4-fluorophenyl)butyl] methanesulfonate
CID 23315427

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propyl methanesulfonate?
The IUPAC name of 3-(4-chlorophenyl)propyl methanesulfonate (CID 13079705) is 3-(4-chlorophenyl)propyl methanesulfonate.
What is the SMILES notation for 3-(4-chlorophenyl)propyl methanesulfonate?
The canonical SMILES for 3-(4-chlorophenyl)propyl methanesulfonate is CS(=O)(=O)OCCCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)propyl methanesulfonate?
The InChIKey is NPANKSZVBOAPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c1-15(12,13)14-8-2-3-9-4-6-10(11)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-(4-chlorophenyl)propyl methanesulfonate?
3-(4-chlorophenyl)propyl methanesulfonate has a molecular weight of 248.73 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propyl methanesulfonate is sourced from PubChem (CID 13079705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).