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

C13H17ClO4S — CID 65396929

IUPACbutan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
SMILESCCC(C)OC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-3-10(2)18-13(15)9-6-11-4-7-12(8-5-11)19(14,16)17/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyFECHWDQHKGWMGK-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.89
Rot. Bonds6

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

butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate (PubChem CID 65396929) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate.

Molecular Properties

Compound Namebutan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
PubChem CID65396929
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Namebutan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
SMILESCCC(C)OC(=O)CCc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-3-10(2)18-13(15)9-6-11-4-7-12(8-5-11)19(14,16)17/h4-5,7-8,10H,3,6,9H2,1-2H3
InChIKeyFECHWDQHKGWMGK-UHFFFAOYSA-N
XLogP2.89
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

pentan-2-yl 3-(4-chlorosulfonylphenyl)propanoate
CID 102988359
butan-2-yl 3-phenylpropanoate
CID 562005
4-[3-[ethyl(propan-2-yl)amino]-3-oxopropyl]benzenesulfonyl chloride
CID 65371650
3-methoxypropyl 3-(4-chlorosulfonylphenyl)propanoate
CID 65397522
propan-2-yl 3-(4-ethylphenyl)propanoate
CID 112722960
4-[(2S)-butan-2-yl]oxybenzenesulfonyl chloride
CID 98235111
4-[2-(2-ethylbutanoylamino)ethyl]benzenesulfonyl chloride
CID 43133869
ethyl N-[4-(4-chlorosulfonylphenyl)butan-2-yl]carbamate
CID 114551818
cyclopentylmethyl 3-(4-chlorosulfonylphenyl)propanoate
CID 66323165
2-(4-chlorosulfonylphenyl)ethyl acetate
CID 84710851
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
2-methylpentyl 3-(4-sulfamoylphenyl)propanoate
CID 103286166

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
The IUPAC name of butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate (CID 65396929) is butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate.
What is the SMILES notation for butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
The canonical SMILES for butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate is CCC(C)OC(=O)CCc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
The InChIKey is FECHWDQHKGWMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-3-10(2)18-13(15)9-6-11-4-7-12(8-5-11)19(14,16)17/h4-5,7-8,10H,3,6,9H2,1-2H3.
What are the key properties of butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate?
butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate has a molecular weight of 304.80 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 3-(4-chlorosulfonylphenyl)propanoate is sourced from PubChem (CID 65396929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).