methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate

C21H34O4S — CID 59546172

IUPACmethyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C21H34O4S/c1-18(2)26(23,24)17-8-6-4-5-7-10-19-13-15-20(16-14-19)11-9-12-21(22)25-3/h13-16,18H,4-12,17H2,1-3H3
InChIKeyCNNPDBGAYUEGAE-UHFFFAOYSA-N
MW382.57 g/mol
LogP4.50
Rot. Bonds13

About methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate

methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate (PubChem CID 59546172) has the molecular formula C21H34O4S and a molecular weight of 382.57 g/mol. Its IUPAC name is methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
PubChem CID59546172
Molecular FormulaC21H34O4S
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Namemethyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate
SMILESCOC(=O)CCCc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C21H34O4S/c1-18(2)26(23,24)17-8-6-4-5-7-10-19-13-15-20(16-14-19)11-9-12-21(22)25-3/h13-16,18H,4-12,17H2,1-3H3
InChIKeyCNNPDBGAYUEGAE-UHFFFAOYSA-N
XLogP4.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 54.50
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

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methyl 4-(4-ethylsulfonylphenyl)butanoate
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methyl 4-[4-(2-bromoethyl)phenyl]butanoate
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5-[4-[[4-(6-methoxy-6-oxohexyl)phenyl]methyl]phenyl]pentanoic acid
CID 4158942
methyl 4-[4-(1-hydroxy-3-methylbutyl)phenyl]butanoate
CID 10778043
1-methyl-4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]piperazine
CID 59545521
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
methyl 4-[4-(4-fluorobenzoyl)phenyl]butanoate
CID 10756621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate?
The IUPAC name of methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate (CID 59546172) is methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate?
The canonical SMILES for methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate is COC(=O)CCCc1ccc(CCCCCCCS(=O)(=O)C(C)C)cc1.
What is the InChIKey of methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate?
The InChIKey is CNNPDBGAYUEGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4S/c1-18(2)26(23,24)17-8-6-4-5-7-10-19-13-15-20(16-14-19)11-9-12-21(22)25-3/h13-16,18H,4-12,17H2,1-3H3.
What are the key properties of methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate?
methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate has a molecular weight of 382.57 g/mol, XLogP of 4.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(7-propan-2-ylsulfonylheptyl)phenyl]butanoate is sourced from PubChem (CID 59546172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).