3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate

C26H30Cl2O6S — CID 158855454

IUPAC3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
SMILESCc1cc(O)cc(OCCCCl)c1.Cc1cc(OCCCCl)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H17ClO4S.C10H13ClO2/c1-13-10-14(20-9-5-8-17)12-15(11-13)21-22(18,19)16-6-3-2-4-7-16;1-8-5-9(12)7-10(6-8)13-4-2-3-11/h2-4,6-7,10-12H,5,8-9H2,1H3;5-7,12H,2-4H2,1H3
InChIKeyIZZJVUCNJNVYPX-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.48
Rot. Bonds11

About 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate

3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate (PubChem CID 158855454) has the molecular formula C26H30Cl2O6S and a molecular weight of 541.49 g/mol. Its IUPAC name is 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate.

Molecular Properties

Compound Name3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
PubChem CID158855454
Molecular FormulaC26H30Cl2O6S
Molecular Weight541.49 g/mol
Exact Mass540.11
IUPAC Name3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
SMILESCc1cc(O)cc(OCCCCl)c1.Cc1cc(OCCCCl)cc(OS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C16H17ClO4S.C10H13ClO2/c1-13-10-14(20-9-5-8-17)12-15(11-13)21-22(18,19)16-6-3-2-4-7-16;1-8-5-9(12)7-10(6-8)13-4-2-3-11/h2-4,6-7,10-12H,5,8-9H2,1H3;5-7,12H,2-4H2,1H3
InChIKeyIZZJVUCNJNVYPX-UHFFFAOYSA-N
XLogP6.48
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-5-methylphenyl) 3-methylsulfonylbenzenesulfonate
CID 57307806
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541
[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate
CID 90932017
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
(3-hydroxy-5-methylphenyl) 2-methoxybenzenesulfonate
CID 22722473
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
[3-[[3-(benzenesulfonyloxy)-5-methylphenyl]carbamoylamino]-5-methylphenyl] benzenesulfonate
CID 142536490
chloromethyl (3-hydroxy-5-methylphenyl) sulfate
CID 139887072
(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35294104
[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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate?
The IUPAC name of 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate (CID 158855454) is 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate.
What is the SMILES notation for 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate?
The canonical SMILES for 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate is Cc1cc(O)cc(OCCCCl)c1.Cc1cc(OCCCCl)cc(OS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate?
The InChIKey is IZZJVUCNJNVYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4S.C10H13ClO2/c1-13-10-14(20-9-5-8-17)12-15(11-13)21-22(18,19)16-6-3-2-4-7-16;1-8-5-9(12)7-10(6-8)13-4-2-3-11/h2-4,6-7,10-12H,5,8-9H2,1H3;5-7,12H,2-4H2,1H3.
What are the key properties of 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate?
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate has a molecular weight of 541.49 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate is sourced from PubChem (CID 158855454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).