butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate

C13H17ClO4S — CID 114790068

IUPACbutyl 2-[(4-chlorophenyl)methylsulfonyl]acetate
SMILESCCCCOC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-2-3-8-18-13(15)10-19(16,17)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3
InChIKeyKEBSJWVITBFICL-UHFFFAOYSA-N
MW304.79 g/mol
LogP2.60
Rot. Bonds7

About butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate

butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate (PubChem CID 114790068) has the molecular formula C13H17ClO4S and a molecular weight of 304.79 g/mol. Its IUPAC name is butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(4-chlorophenyl)methylsulfonyl]acetate
PubChem CID114790068
Molecular FormulaC13H17ClO4S
Molecular Weight304.79 g/mol
Exact Mass304.05
IUPAC Namebutyl 2-[(4-chlorophenyl)methylsulfonyl]acetate
SMILESCCCCOC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-2-3-8-18-13(15)10-19(16,17)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3
InChIKeyKEBSJWVITBFICL-UHFFFAOYSA-N
XLogP2.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(4-aminophenyl)methylsulfonyl]acetate
CID 82177656
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
heptyl 2-[2-[(4-chlorophenyl)methoxy]-2-oxoethoxy]acetate
CID 91712528
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylacetamide
CID 17225149
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
nonyl 2-(4-chlorophenoxy)acetate
CID 91742043
2-[(4-chlorophenyl)methylsulfonyl]-N-(2-methoxyethyl)acetamide
CID 17225063
butyl 3-amino-3-(2,4-dichlorophenyl)propanoate
CID 23109963
butyl 2-[(3-chloro-4-fluorophenyl)methylamino]acetate
CID 55086734
butyl (E)-4-(4-chlorophenyl)but-3-enoate
CID 122230464
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate?
The IUPAC name of butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate (CID 114790068) is butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate.
What is the SMILES notation for butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate?
The canonical SMILES for butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate is CCCCOC(=O)CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate?
The InChIKey is KEBSJWVITBFICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-2-3-8-18-13(15)10-19(16,17)9-11-4-6-12(14)7-5-11/h4-7H,2-3,8-10H2,1H3.
What are the key properties of butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate?
butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate has a molecular weight of 304.79 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-chlorophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 114790068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).