[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate

C18H22O5S — CID 21274750

IUPAC[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)CCOc2ccccc2C)cc1
InChIInChI=1S/C18H22O5S/c1-14-7-9-17(10-8-14)24(20,21)23-13-16(19)11-12-22-18-6-4-3-5-15(18)2/h3-10,16,19H,11-13H2,1-2H3
InChIKeySUOOAFKUDRMOGB-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.84
Rot. Bonds8

About [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate

[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate (PubChem CID 21274750) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
PubChem CID21274750
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(O)CCOc2ccccc2C)cc1
InChIInChI=1S/C18H22O5S/c1-14-7-9-17(10-8-14)24(20,21)23-13-16(19)11-12-22-18-6-4-3-5-15(18)2/h3-10,16,19H,11-13H2,1-2H3
InChIKeySUOOAFKUDRMOGB-UHFFFAOYSA-N
XLogP2.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2,5-dihydroxypentyl] 4-methylbenzenesulfonate
CID 11403090
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
[(2S)-2-hydroxy-4-phenylbutyl] 4-methylbenzenesulfonate;(2S)-4-phenylbutane-1,2-diol
CID 159018865
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
[4-(diethoxyphosphorylmethoxy)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 166556148
[(2R)-4-(2-chloro-4-nitroimidazol-1-yl)-2-hydroxybutyl] 4-methylbenzenesulfonate
CID 86709368
2-(2-chlorophenoxy)ethyl 4-methylbenzenesulfonate
CID 11823601
[(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-hydroxyhexyl] 4-methylbenzenesulfonate
CID 134842478
[(2S,3S)-3-hydroxy-1,4-bis-(4-methylphenyl)sulfonyloxybutan-2-yl]azanium
CID 59915616
[4-(4-methylphenyl)sulfonyloxy-2,3-diphenylbutyl] 4-methylbenzenesulfonate
CID 13053257
2,3-dihydroxypentyl 4-methylbenzenesulfonate
CID 14237203

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate (CID 21274750) is [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(O)CCOc2ccccc2C)cc1.
What is the InChIKey of [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate?
The InChIKey is SUOOAFKUDRMOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-14-7-9-17(10-8-14)24(20,21)23-13-16(19)11-12-22-18-6-4-3-5-15(18)2/h3-10,16,19H,11-13H2,1-2H3.
What are the key properties of [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate?
[2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-(2-methylphenoxy)butyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 21274750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).