[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate

C28H40O4S — CID 11454264

IUPAC[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
SMILESCCC(CC)(c1ccc(CC(C)C2(O)CCCC2)c(C)c1)c1ccc(OS(C)(=O)=O)c(C)c1
InChIInChI=1S/C28H40O4S/c1-7-27(8-2,25-13-14-26(21(4)18-25)32-33(6,30)31)24-12-11-23(20(3)17-24)19-22(5)28(29)15-9-10-16-28/h11-14,17-18,22,29H,7-10,15-16,19H2,1-6H3
InChIKeyOYEXUHJCIXPTCO-UHFFFAOYSA-N
MW472.69 g/mol
LogP6.23
Rot. Bonds9

About [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate

[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate (PubChem CID 11454264) has the molecular formula C28H40O4S and a molecular weight of 472.69 g/mol. Its IUPAC name is [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
PubChem CID11454264
Molecular FormulaC28H40O4S
Molecular Weight472.69 g/mol
Exact Mass472.26
IUPAC Name[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
SMILESCCC(CC)(c1ccc(CC(C)C2(O)CCCC2)c(C)c1)c1ccc(OS(C)(=O)=O)c(C)c1
InChIInChI=1S/C28H40O4S/c1-7-27(8-2,25-13-14-26(21(4)18-25)32-33(6,30)31)24-12-11-23(20(3)17-24)19-22(5)28(29)15-9-10-16-28/h11-14,17-18,22,29H,7-10,15-16,19H2,1-6H3
InChIKeyOYEXUHJCIXPTCO-UHFFFAOYSA-N
XLogP6.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[3-[4-(4-hydroxy-2,4-dimethylhexyl)phenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate
CID 11213346
[4-[3-[4-(4-ethyl-4-hydroxy-2-methylhexyl)-3-methylphenyl]pentan-3-yl]phenyl] methanesulfonate
CID 89046823
2-[[4-[3-[4-[1-(1-hydroxycyclopentyl)ethoxy]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]acetic acid
CID 11409332
2-[[4-[3-[4-[2-(1-hydroxycyclohexyl)propanoyl]-3-methylphenyl]pentan-3-yl]-2-methylbenzoyl]-methylamino]-2-methylpropanoate
CID 143055104
1-[4-[3-[4-(2,3-dihydroxypropyl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
CID 57433071
[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl] ethanesulfonate
CID 11408888
[4-[3-(4-amino-3-methylphenyl)pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate
CID 58598268
(5S)-5-hydroxy-6-[4-[3-[4-[2-(1-hydroxycyclopentyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]hexanoic acid
CID 57462997
N-[[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenyl]methyl]ethanesulfonamide
CID 10005775
(4R)-4-hydroxy-5-[4-[3-[4-[2-(1-hydroxycyclobutyl)ethyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
CID 57462983
2-[4-[3-[4-(3,3-dimethyl-2-oxobutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]sulfonylacetic acid
CID 11249140
[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] trifluoromethanesulfonate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
CID 160941540

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The IUPAC name of [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate (CID 11454264) is [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate.
What is the SMILES notation for [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The canonical SMILES for [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate is CCC(CC)(c1ccc(CC(C)C2(O)CCCC2)c(C)c1)c1ccc(OS(C)(=O)=O)c(C)c1.
What is the InChIKey of [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
The InChIKey is OYEXUHJCIXPTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4S/c1-7-27(8-2,25-13-14-26(21(4)18-25)32-33(6,30)31)24-12-11-23(20(3)17-24)19-22(5)28(29)15-9-10-16-28/h11-14,17-18,22,29H,7-10,15-16,19H2,1-6H3.
What are the key properties of [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate?
[4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate has a molecular weight of 472.69 g/mol, XLogP of 6.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[2-(1-hydroxycyclopentyl)propyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl] methanesulfonate is sourced from PubChem (CID 11454264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).