methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate

C28H36O4S2 — CID 134929927

IUPACmethyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC[C@H]1C(Sc1ccc(C)cc1)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H36O4S2/c1-20-10-14-22(15-11-20)33-28(34(31)23-16-12-21(2)13-17-23)25-18-19-26(29)24(25)8-6-4-5-7-9-27(30)32-3/h10-17,24-25,28H,4-9,18-19H2,1-3H3/t24?,25-,28?,34-/m1/s1
InChIKeyIBABPNUWOZCWSF-GNQUTXEWSA-N
MW500.73 g/mol
LogP6.64
Rot. Bonds12

About methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate

methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate (PubChem CID 134929927) has the molecular formula C28H36O4S2 and a molecular weight of 500.73 g/mol. Its IUPAC name is methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate
PubChem CID134929927
Molecular FormulaC28H36O4S2
Molecular Weight500.73 g/mol
Exact Mass500.21
IUPAC Namemethyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate
SMILESCOC(=O)CCCCCCC1C(=O)CC[C@H]1C(Sc1ccc(C)cc1)[S@](=O)c1ccc(C)cc1
InChIInChI=1S/C28H36O4S2/c1-20-10-14-22(15-11-20)33-28(34(31)23-16-12-21(2)13-17-23)25-18-19-26(29)24(25)8-6-4-5-7-9-27(30)32-3/h10-17,24-25,28H,4-9,18-19H2,1-3H3/t24?,25-,28?,34-/m1/s1
InChIKeyIBABPNUWOZCWSF-GNQUTXEWSA-N
XLogP6.64
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.73
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate with MolForge

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Related Compounds

Methyl 3-cyclopentyl-2-(4-methylsulfonylphenyl)propionate
CID 19261331
Methyl 5-[4-[4-(5-methoxy-4,4-dimethyl-5-oxopentyl)sulfanylphenyl]phenyl]sulfanyl-2,2-dimethylpentanoate
CID 13050540
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
Methyl 5-(4-methylphenyl)sulfonyl-5-methylsulfanyl-2-oxocyclohexane-1-carboxylate
CID 13554634
Methyl 3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)cyclopent-3-ene-1-carboxylate
CID 22917299
cis-methyl (1R,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344114
trans-methyl (1S,3S)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344147
Ethyl 2-[2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentyl]acetate
CID 58344194
cis-methyl (1S,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344210
trans-ethyl (1S,2R)-2-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344248
trans-methyl (1R,3R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentane-1-carboxylate
CID 58344279
Methyl 4-(4-fluorophenyl)sulfonyl-3-phenylbutanoate
CID 69980737

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate (CID 134929927) is methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate is COC(=O)CCCCCCC1C(=O)CC[C@H]1C(Sc1ccc(C)cc1)[S@](=O)c1ccc(C)cc1.
What is the InChIKey of methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate?
The InChIKey is IBABPNUWOZCWSF-GNQUTXEWSA-N. The full InChI is InChI=1S/C28H36O4S2/c1-20-10-14-22(15-11-20)33-28(34(31)23-16-12-21(2)13-17-23)25-18-19-26(29)24(25)8-6-4-5-7-9-27(30)32-3/h10-17,24-25,28H,4-9,18-19H2,1-3H3/t24?,25-,28?,34-/m1/s1.
What are the key properties of methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate?
methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate has a molecular weight of 500.73 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2R)-2-[(4-methylphenyl)sulfanyl-[(R)-(4-methylphenyl)sulfinyl]methyl]-5-oxocyclopentyl]heptanoate is sourced from PubChem (CID 134929927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).