cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate

C15H19ClO4S — CID 66323165

IUPACcyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)Cl)cc1)OCC1CCCC1
InChIInChI=1S/C15H19ClO4S/c16-21(18,19)14-8-5-12(6-9-14)7-10-15(17)20-11-13-3-1-2-4-13/h5-6,8-9,13H,1-4,7,10-11H2
InChIKeyTXBMBKJBJUSHAX-UHFFFAOYSA-N
MW330.83 g/mol
LogP3.28
Rot. Bonds6

About cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate

cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate (PubChem CID 66323165) has the molecular formula C15H19ClO4S and a molecular weight of 330.83 g/mol. Its IUPAC name is cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate.

Molecular Properties

Compound Namecyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate
PubChem CID66323165
Molecular FormulaC15H19ClO4S
Molecular Weight330.83 g/mol
Exact Mass330.07
IUPAC Namecyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate
SMILESO=C(CCc1ccc(S(=O)(=O)Cl)cc1)OCC1CCCC1
InChIInChI=1S/C15H19ClO4S/c16-21(18,19)14-8-5-12(6-9-14)7-10-15(17)20-11-13-3-1-2-4-13/h5-6,8-9,13H,1-4,7,10-11H2
InChIKeyTXBMBKJBJUSHAX-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

oxolan-2-ylmethyl 3-(4-chlorosulfonylphenyl)propanoate
CID 65376038
cyclohexylmethyl 3-(4-aminophenyl)propanoate
CID 61314323
3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
CID 65397522
4-(cyclopentylmethoxy)benzenesulfonyl chloride
CID 61343179
2-cyclopropylethyl 3-(4-sulfamoylphenyl)propanoate
CID 103714875
4-[(3-cyclopentylpropanoylamino)methyl]benzenesulfonyl chloride
CID 43094957
butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 65396929
cyclohexylmethyl 2-(4-aminophenyl)acetate
CID 61321508
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
cyclohexylmethyl 2-(4-sulfanylphenyl)acetate
CID 107018726
4-[3-(3,4-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzenesulfonyl chloride
CID 79179612

Frequently Asked Questions

What is the IUPAC name of cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate?
The IUPAC name of cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate (CID 66323165) is cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate.
What is the SMILES notation for cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate?
The canonical SMILES for cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate is O=C(CCc1ccc(S(=O)(=O)Cl)cc1)OCC1CCCC1.
What is the InChIKey of cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate?
The InChIKey is TXBMBKJBJUSHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4S/c16-21(18,19)14-8-5-12(6-9-14)7-10-15(17)20-11-13-3-1-2-4-13/h5-6,8-9,13H,1-4,7,10-11H2.
What are the key properties of cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate?
cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate has a molecular weight of 330.83 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate is sourced from PubChem (CID 66323165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).