[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate

C17H20O6S — CID 22722465

IUPAC[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCO)c1
InChIInChI=1S/C17H20O6S/c1-13-10-14(22-9-5-8-18)12-15(11-13)23-24(19,20)17-7-4-3-6-16(17)21-2/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3
InChIKeyQAWYVGJELIINGP-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.53
Rot. Bonds8

About [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate

[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate (PubChem CID 22722465) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
PubChem CID22722465
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
SMILESCOc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCO)c1
InChIInChI=1S/C17H20O6S/c1-13-10-14(22-9-5-8-18)12-15(11-13)23-24(19,20)17-7-4-3-6-16(17)21-2/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3
InChIKeyQAWYVGJELIINGP-UHFFFAOYSA-N
XLogP2.53
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
acetic acid;[3-[2-[carbamimidoyl-(methylideneamino)amino]ethoxy]-5-methylphenyl] 2-methoxybenzenesulfonate
CID 87874059
(4-methylphenyl) 2-methoxybenzenesulfonate
CID 47104087
[3-(3-aminooxypropoxy)-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 22722441
[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
CID 58096351
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 5-chloro-2-methoxybenzenesulfonate
CID 87874224
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
2-(3-methoxy-5-methylphenoxy)ethanol
CID 59177464

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate?
The IUPAC name of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate (CID 22722465) is [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate.
What is the SMILES notation for [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate?
The canonical SMILES for [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate is COc1ccccc1S(=O)(=O)Oc1cc(C)cc(OCCCO)c1.
What is the InChIKey of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate?
The InChIKey is QAWYVGJELIINGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6S/c1-13-10-14(22-9-5-8-18)12-15(11-13)23-24(19,20)17-7-4-3-6-16(17)21-2/h3-4,6-7,10-12,18H,5,8-9H2,1-2H3.
What are the key properties of [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate?
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate has a molecular weight of 352.41 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate is sourced from PubChem (CID 22722465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).