2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid

C21H26O5S — CID 155576040

IUPAC2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)O)c1O
InChIInChI=1S/C21H26O5S/c1-5-6-7-8-15-12-18(22)19(20(23)21(15)27(24,25)26)17-11-14(4)9-10-16(17)13(2)3/h9-12,22-23H,2,5-8H2,1,3-4H3,(H,24,25,26)
InChIKeyNCPWZQXFEHWEKC-UHFFFAOYSA-N
MW390.50 g/mol
LogP5.09
Rot. Bonds7

About 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid

2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid (PubChem CID 155576040) has the molecular formula C21H26O5S and a molecular weight of 390.50 g/mol. Its IUPAC name is 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
PubChem CID155576040
Molecular FormulaC21H26O5S
Molecular Weight390.50 g/mol
Exact Mass390.15
IUPAC Name2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)O)c1O
InChIInChI=1S/C21H26O5S/c1-5-6-7-8-15-12-18(22)19(20(23)21(15)27(24,25)26)17-11-14(4)9-10-16(17)13(2)3/h9-12,22-23H,2,5-8H2,1,3-4H3,(H,24,25,26)
InChIKeyNCPWZQXFEHWEKC-UHFFFAOYSA-N
XLogP5.09
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.50
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576039
2-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 175870750
2-(5-methyl-2-prop-1-en-2-ylphenyl)-4-(oxetan-3-ylsulfonyl)-5-pentylbenzene-1,3-diol
CID 155575952
N-cyclopropyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576135
N-benzyl-2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonamide
CID 155576052
2,2,2-trifluoroethyl 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
CID 155576152
4-iodo-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 171933983
2,4-dihydroxy-N,N-dimethyl-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-propylbenzenesulfonamide
CID 155575917
methyl N-[[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylphenyl]methyl]-N-ethylcarbamate
CID 156715952
2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-propylbenzene-1,3-diol
CID 59444390
N-[2,4-dihydroxy-3-(3-methylphenyl)-6-pentylphenyl]sulfonylacetamide
CID 155576051

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid?
The IUPAC name of 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid (CID 155576040) is 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid.
What is the SMILES notation for 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid?
The canonical SMILES for 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)O)c1O.
What is the InChIKey of 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid?
The InChIKey is NCPWZQXFEHWEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5S/c1-5-6-7-8-15-12-18(22)19(20(23)21(15)27(24,25)26)17-11-14(4)9-10-16(17)13(2)3/h9-12,22-23H,2,5-8H2,1,3-4H3,(H,24,25,26).
What are the key properties of 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid?
2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid has a molecular weight of 390.50 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid is sourced from PubChem (CID 155576040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).