sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate

C21H25NaO5S — CID 155576039

IUPACsodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)[O-])c1O.[Na+]
InChIInChI=1S/C21H26O5S.Na/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);/q;+1/p-1
InChIKeyXVROMFRDUZYZFW-UHFFFAOYSA-M
MW412.48 g/mol
LogP1.75
Rot. Bonds7

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

sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate (PubChem CID 155576039) has the molecular formula C21H25NaO5S and a molecular weight of 412.48 g/mol. Its IUPAC name is sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
PubChem CID155576039
Molecular FormulaC21H25NaO5S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Namesodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate
SMILESC=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)[O-])c1O.[Na+]
InChIInChI=1S/C21H26O5S.Na/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);/q;+1/p-1
InChIKeyXVROMFRDUZYZFW-UHFFFAOYSA-M
XLogP1.75
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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
4-ethylsulfonyl-2-(5-methyl-2-prop-1-en-2-ylphenyl)-5-pentylbenzene-1,3-diol
CID 155576082
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 sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate?
The IUPAC name of sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate (CID 155576039) is sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate.
What is the SMILES notation for sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate?
The canonical SMILES for sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate is C=C(C)c1ccc(C)cc1-c1c(O)cc(CCCCC)c(S(=O)(=O)[O-])c1O.[Na+].
What is the InChIKey of sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate?
The InChIKey is XVROMFRDUZYZFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate?
sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate has a molecular weight of 412.48 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylphenyl)-6-pentylbenzenesulfonate is sourced from PubChem (CID 155576039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).