4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate

C23H29O4S- — CID 123185460

IUPAC4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate
SMILESCCC(C)c1ccc(OC2CCCC(Cc3ccc(S(=O)(=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H30O4S/c1-3-17(2)20-9-11-21(12-10-20)27-22-6-4-5-19(16-22)15-18-7-13-23(14-8-18)28(24,25)26/h7-14,17,19,22H,3-6,15-16H2,1-2H3,(H,24,25,26)/p-1
InChIKeyDBAGWFSODGYEGN-UHFFFAOYSA-M
MW401.55 g/mol
LogP5.28
Rot. Bonds7

About 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate

4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate (PubChem CID 123185460) has the molecular formula C23H29O4S- and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate.

Molecular Properties

Compound Name4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate
PubChem CID123185460
Molecular FormulaC23H29O4S-
Molecular Weight401.55 g/mol
Exact Mass401.18
IUPAC Name4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate
SMILESCCC(C)c1ccc(OC2CCCC(Cc3ccc(S(=O)(=O)[O-])cc3)C2)cc1
InChIInChI=1S/C23H30O4S/c1-3-17(2)20-9-11-21(12-10-20)27-22-6-4-5-19(16-22)15-18-7-13-23(14-8-18)28(24,25)26/h7-14,17,19,22H,3-6,15-16H2,1-2H3,(H,24,25,26)/p-1
InChIKeyDBAGWFSODGYEGN-UHFFFAOYSA-M
XLogP5.28
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate?
The IUPAC name of 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate (CID 123185460) is 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate.
What is the SMILES notation for 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate?
The canonical SMILES for 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate is CCC(C)c1ccc(OC2CCCC(Cc3ccc(S(=O)(=O)[O-])cc3)C2)cc1.
What is the InChIKey of 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate?
The InChIKey is DBAGWFSODGYEGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H30O4S/c1-3-17(2)20-9-11-21(12-10-20)27-22-6-4-5-19(16-22)15-18-7-13-23(14-8-18)28(24,25)26/h7-14,17,19,22H,3-6,15-16H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate?
4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate has a molecular weight of 401.55 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-butan-2-ylphenoxy)cyclohexyl]methyl]benzenesulfonate is sourced from PubChem (CID 123185460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).