pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate

C14H19ClO4S — CID 102988359

IUPACpentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
SMILESCCCC(C)OC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H19ClO4S/c1-3-4-11(2)19-14(16)10-7-12-5-8-13(9-6-12)20(15,17)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyJIZVIFZVAYMFDW-UHFFFAOYSA-N
MW318.82 g/mol
LogP3.28
Rot. Bonds7

About pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate

pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate (PubChem CID 102988359) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate.

Molecular Properties

Compound Namepentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
PubChem CID102988359
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Namepentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
SMILESCCCC(C)OC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C14H19ClO4S/c1-3-4-11(2)19-14(16)10-7-12-5-8-13(9-6-12)20(15,17)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3
InChIKeyJIZVIFZVAYMFDW-UHFFFAOYSA-N
XLogP3.28
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 65396929
4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride
CID 65371650
2-methylpentyl 3-(4-sulfamoylphenyl)propanoate
CID 103286166
3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
CID 65397522
ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate
CID 114551818
butan-2-yl 3-phenylpropanoate
CID 562005
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
pentan-2-yl 2-(4-sulfanylphenyl)acetate
CID 107019091
cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate
CID 66323165
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632
ethyl (2S)-2-amino-3-(4-chlorosulfonylphenyl)propanoate
CID 167724205

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
The IUPAC name of pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate (CID 102988359) is pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate.
What is the SMILES notation for pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
The canonical SMILES for pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate is CCCC(C)OC(=O)CCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
The InChIKey is JIZVIFZVAYMFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-3-4-11(2)19-14(16)10-7-12-5-8-13(9-6-12)20(15,17)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3.
What are the key properties of pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate has a molecular weight of 318.82 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate is sourced from PubChem (CID 102988359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).