4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol

C23H30O4S — CID 155576082

IUPAC4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)CC)c1O
InChIInChI=1S/C23H30O4S/c1-6-8-9-10-17-14-20(24)21(22(25)23(17)28(26,27)7-2)19-13-16(5)11-12-18(19)15(3)4/h11-14,24-25H,3,6-10H2,1-2,4-5H3
InChIKeyGQWRGKJMMMGCGH-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.63
Rot. Bonds8

About 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol

4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol (PubChem CID 155576082) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Name4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
PubChem CID155576082
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)CC)c1O
InChIInChI=1S/C23H30O4S/c1-6-8-9-10-17-14-20(24)21(22(25)23(17)28(26,27)7-2)19-13-16(5)11-12-18(19)15(3)4/h11-14,24-25H,3,6-10H2,1-2,4-5H3
InChIKeyGQWRGKJMMMGCGH-UHFFFAOYSA-N
XLogP5.63
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonic acid
CID 155576040
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
1,3-bis(ethoxymethoxy)-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene
CID 155570327

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
The IUPAC name of 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol (CID 155576082) is 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol.
What is the SMILES notation for 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
The canonical SMILES for 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)CC)c1O.
What is the InChIKey of 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
The InChIKey is GQWRGKJMMMGCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-6-8-9-10-17-14-20(24)21(22(25)23(17)28(26,27)7-2)19-13-16(5)11-12-18(19)15(3)4/h11-14,24-25H,3,6-10H2,1-2,4-5H3.
What are the key properties of 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol?
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol has a molecular weight of 402.56 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol is sourced from PubChem (CID 155576082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).