methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate

C19H21ClO4S — CID 15612084

IUPACmethyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCCS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO4S/c1-24-19(21)13-16-6-4-15(5-7-16)3-2-12-25(22,23)14-17-8-10-18(20)11-9-17/h4-11H,2-3,12-14H2,1H3
InChIKeyRSXFEESTMOQREE-UHFFFAOYSA-N
MW380.89 g/mol
LogP3.60
Rot. Bonds8

About methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate

methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate (PubChem CID 15612084) has the molecular formula C19H21ClO4S and a molecular weight of 380.89 g/mol. Its IUPAC name is methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate
PubChem CID15612084
Molecular FormulaC19H21ClO4S
Molecular Weight380.89 g/mol
Exact Mass380.08
IUPAC Namemethyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCCS(=O)(=O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H21ClO4S/c1-24-19(21)13-16-6-4-15(5-7-16)3-2-12-25(22,23)14-17-8-10-18(20)11-9-17/h4-11H,2-3,12-14H2,1H3
InChIKeyRSXFEESTMOQREE-UHFFFAOYSA-N
XLogP3.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate (CID 15612084) is methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate is COC(=O)Cc1ccc(CCCS(=O)(=O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate?
The InChIKey is RSXFEESTMOQREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO4S/c1-24-19(21)13-16-6-4-15(5-7-16)3-2-12-25(22,23)14-17-8-10-18(20)11-9-17/h4-11H,2-3,12-14H2,1H3.
What are the key properties of methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate?
methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate has a molecular weight of 380.89 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(4-chlorophenyl)methylsulfonyl]propyl]phenyl]acetate is sourced from PubChem (CID 15612084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).