4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid

C16H18O5S — CID 150524950

IUPAC4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
SMILESC[C@H](Cc1ccc(S(=O)(=O)O)cc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H18O5S/c1-11(9-13-4-7-15(17)16(18)10-13)8-12-2-5-14(6-3-12)22(19,20)21/h2-7,10-11,17-18H,8-9H2,1H3,(H,19,20,21)/t11-/m1/s1
InChIKeyICPNAAWDGKGAED-LLVKDONJSA-N
MW322.38 g/mol
LogP2.77
Rot. Bonds5

About 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid

4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid (PubChem CID 150524950) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
PubChem CID150524950
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Name4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid
SMILESC[C@H](Cc1ccc(S(=O)(=O)O)cc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C16H18O5S/c1-11(9-13-4-7-15(17)16(18)10-13)8-12-2-5-14(6-3-12)22(19,20)21/h2-7,10-11,17-18H,8-9H2,1H3,(H,19,20,21)/t11-/m1/s1
InChIKeyICPNAAWDGKGAED-LLVKDONJSA-N
XLogP2.77
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid?
The IUPAC name of 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid (CID 150524950) is 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid is C[C@H](Cc1ccc(S(=O)(=O)O)cc1)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid?
The InChIKey is ICPNAAWDGKGAED-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18O5S/c1-11(9-13-4-7-15(17)16(18)10-13)8-12-2-5-14(6-3-12)22(19,20)21/h2-7,10-11,17-18H,8-9H2,1H3,(H,19,20,21)/t11-/m1/s1.
What are the key properties of 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid?
4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid has a molecular weight of 322.38 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-(3,4-dihydroxyphenyl)-2-methylpropyl]benzenesulfonic acid is sourced from PubChem (CID 150524950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).