[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate

C11H13ClO3S — CID 102620658

IUPAC[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C11H13ClO3S/c1-16(13,14)15-11(8-2-3-8)9-4-6-10(12)7-5-9/h4-8,11H,2-3H2,1H3
InChIKeyKKPABQWIQGNMFL-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.77
Rot. Bonds4

About [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate

[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate (PubChem CID 102620658) has the molecular formula C11H13ClO3S and a molecular weight of 260.74 g/mol. Its IUPAC name is [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate.

Molecular Properties

Compound Name[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
PubChem CID102620658
Molecular FormulaC11H13ClO3S
Molecular Weight260.74 g/mol
Exact Mass260.03
IUPAC Name[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate
SMILESCS(=O)(=O)OC(c1ccc(Cl)cc1)C1CC1
InChIInChI=1S/C11H13ClO3S/c1-16(13,14)15-11(8-2-3-8)9-4-6-10(12)7-5-9/h4-8,11H,2-3H2,1H3
InChIKeyKKPABQWIQGNMFL-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-[[(4-chlorophenyl)-cyclopropylmethoxy]-cyclopropylmethyl]benzene
CID 139592650
ethyl 4-[cyclopentyl(methylsulfonyloxy)methyl]benzoate
CID 88851532
(4-chlorophenyl)-cyclopropylmethanesulfonamide
CID 62085112
2-(4-chlorophenyl)-2-cyclopropyl-N-(2-methylsulfonylethyl)acetamide
CID 110357237
N-[(4-chlorophenyl)-cyclopropylmethyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 79552053
[1-(4-chloroanilino)-3-cyclopropyl-1-oxopropan-2-yl] methanesulfonate
CID 153354336
[1-[(4-chlorophenyl)-phenylmethyl]-1-methylazetidin-1-ium-3-yl] methanesulfonate
CID 139914155
[(4-chlorophenyl)-piperidin-4-ylmethyl] 2,2-dimethylpropanoate
CID 174613743
[1-(4-chlorophenyl)-2-pyrazol-1-ylethyl] methanesulfonate
CID 75466146
3-[(R)-(4-chlorophenyl)-methoxymethyl]azetidine
CID 71516194
(1S,2R)-2-amino-2-(4-chlorophenyl)-1-cyclopropylethanol
CID 130803068
[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl] methanesulfonate
CID 87403220

Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate?
The IUPAC name of [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate (CID 102620658) is [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate.
What is the SMILES notation for [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate?
The canonical SMILES for [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate is CS(=O)(=O)OC(c1ccc(Cl)cc1)C1CC1.
What is the InChIKey of [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate?
The InChIKey is KKPABQWIQGNMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3S/c1-16(13,14)15-11(8-2-3-8)9-4-6-10(12)7-5-9/h4-8,11H,2-3H2,1H3.
What are the key properties of [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate?
[(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate has a molecular weight of 260.74 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-cyclopropylmethyl] methanesulfonate is sourced from PubChem (CID 102620658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).