4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid

C28H32O7S2 — CID 170430124

IUPAC4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3ccccc3)CC2CCc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C28H32O7S2/c1-21-7-13-28(14-8-21)37(32,33)35-20-25-18-26(34-19-23-5-3-2-4-6-23)17-24(25)12-9-22-10-15-27(16-11-22)36(29,30)31/h2-8,10-11,13-16,24-26H,9,12,17-20H2,1H3,(H,29,30,31)
InChIKeyARUAOVYQPCLWJP-UHFFFAOYSA-N
MW544.69 g/mol
LogP5.19
Rot. Bonds11

About 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid

4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid (PubChem CID 170430124) has the molecular formula C28H32O7S2 and a molecular weight of 544.69 g/mol. Its IUPAC name is 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid
PubChem CID170430124
Molecular FormulaC28H32O7S2
Molecular Weight544.69 g/mol
Exact Mass544.16
IUPAC Name4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)OCC2CC(OCc3ccccc3)CC2CCc2ccc(S(=O)(=O)O)cc2)cc1
InChIInChI=1S/C28H32O7S2/c1-21-7-13-28(14-8-21)37(32,33)35-20-25-18-26(34-19-23-5-3-2-4-6-23)17-24(25)12-9-22-10-15-27(16-11-22)36(29,30)31/h2-8,10-11,13-16,24-26H,9,12,17-20H2,1H3,(H,29,30,31)
InChIKeyARUAOVYQPCLWJP-UHFFFAOYSA-N
XLogP5.19
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.69
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
[(2R,3R,4R,5S,6S)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11801923
[(2S,6S)-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl 4-methylbenzenesulfonate
CID 101410026
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
4-methylbenzenesulfonic acid;2-(2-phenylmethoxyethoxy)ethanol
CID 86136582
3-aminopropanoic acid;benzyl 4-methylbenzenesulfonate
CID 162108927
[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102401812
5-(4-phenylmethoxyphenyl)pentyl 4-methylbenzenesulfonate
CID 15328769
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
benzyl 3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 171636863
(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
CID 86730908
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 171122923

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid (CID 170430124) is 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)OCC2CC(OCc3ccccc3)CC2CCc2ccc(S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid?
The InChIKey is ARUAOVYQPCLWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O7S2/c1-21-7-13-28(14-8-21)37(32,33)35-20-25-18-26(34-19-23-5-3-2-4-6-23)17-24(25)12-9-22-10-15-27(16-11-22)36(29,30)31/h2-8,10-11,13-16,24-26H,9,12,17-20H2,1H3,(H,29,30,31).
What are the key properties of 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid?
4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid has a molecular weight of 544.69 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-methylphenyl)sulfonyloxymethyl]-4-phenylmethoxycyclopentyl]ethyl]benzenesulfonic acid is sourced from PubChem (CID 170430124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).