methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate

C17H17ClO6S — CID 88741989

IUPACmethane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate
SMILESC.CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)OC=S(=O)=O
InChIInChI=1S/C16H13ClO6S.CH4/c1-11(16(18)21-10-24(19)20)22-13-6-8-15(9-7-13)23-14-4-2-12(17)3-5-14;/h2-11H,1H3;1H4
InChIKeyDVLCAOKBSHGCOG-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.72
Rot. Bonds6

About methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate

methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate (PubChem CID 88741989) has the molecular formula C17H17ClO6S and a molecular weight of 384.84 g/mol. Its IUPAC name is methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate.

Molecular Properties

Compound Namemethane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate
PubChem CID88741989
Molecular FormulaC17H17ClO6S
Molecular Weight384.84 g/mol
Exact Mass384.04
IUPAC Namemethane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate
SMILESC.CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)OC=S(=O)=O
InChIInChI=1S/C16H13ClO6S.CH4/c1-11(16(18)21-10-24(19)20)22-13-6-8-15(9-7-13)23-14-4-2-12(17)3-5-14;/h2-11H,1H3;1H4
InChIKeyDVLCAOKBSHGCOG-UHFFFAOYSA-N
XLogP3.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
2-[4-(4-chlorophenoxy)phenoxy]propanethioamide
CID 12804845
ethyl 2-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenoxy]propanoate
CID 5379092
(1-oxo-1-phenylpropan-2-yl) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 70588424
2-[4-(4-chlorophenoxy)phenoxy]propyl acetate
CID 54569126
2-(4-chlorophenoxy)propanoate
CID 4556388
(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 13334447
methyl 2-[4-(4-chloroanilino)phenoxy]propanoate
CID 13083957
[carbamoyl(methyl)amino] 2-[4-[(4-chlorophenyl)methyl]phenoxy]propanoate
CID 158557120
propan-2-yl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
CID 12767799
2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
CID 59993707
CID 59993707

Frequently Asked Questions

What is the IUPAC name of methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The IUPAC name of methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate (CID 88741989) is methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate.
What is the SMILES notation for methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The canonical SMILES for methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate is C.CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)OC=S(=O)=O.
What is the InChIKey of methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
The InChIKey is DVLCAOKBSHGCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO6S.CH4/c1-11(16(18)21-10-24(19)20)22-13-6-8-15(9-7-13)23-14-4-2-12(17)3-5-14;/h2-11H,1H3;1H4.
What are the key properties of methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate?
methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate has a molecular weight of 384.84 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;sulfonylmethyl 2-[4-(4-chlorophenoxy)phenoxy]propanoate is sourced from PubChem (CID 88741989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).