2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid

C24H30O7S2 — CID 172692128

IUPAC2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid
SMILESC=CC1(O)CCC(Cc2cc(C)ccc2S(=O)(=O)O)(Cc2cc(C)ccc2S(=O)(=O)O)CC1
InChIInChI=1S/C24H30O7S2/c1-4-24(25)11-9-23(10-12-24,15-19-13-17(2)5-7-21(19)32(26,27)28)16-20-14-18(3)6-8-22(20)33(29,30)31/h4-8,13-14,25H,1,9-12,15-16H2,2-3H3,(H,26,27,28)(H,29,30,31)
InChIKeyBUZWPMLVVLLSPJ-UHFFFAOYSA-N
MW494.63 g/mol
LogP4.06
Rot. Bonds7

About 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid

2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 172692128) has the molecular formula C24H30O7S2 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid
PubChem CID172692128
Molecular FormulaC24H30O7S2
Molecular Weight494.63 g/mol
Exact Mass494.14
IUPAC Name2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid
SMILESC=CC1(O)CCC(Cc2cc(C)ccc2S(=O)(=O)O)(Cc2cc(C)ccc2S(=O)(=O)O)CC1
InChIInChI=1S/C24H30O7S2/c1-4-24(25)11-9-23(10-12-24,15-19-13-17(2)5-7-21(19)32(26,27)28)16-20-14-18(3)6-8-22(20)33(29,30)31/h4-8,13-14,25H,1,9-12,15-16H2,2-3H3,(H,26,27,28)(H,29,30,31)
InChIKeyBUZWPMLVVLLSPJ-UHFFFAOYSA-N
XLogP4.06
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid (CID 172692128) is 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid is C=CC1(O)CCC(Cc2cc(C)ccc2S(=O)(=O)O)(Cc2cc(C)ccc2S(=O)(=O)O)CC1.
What is the InChIKey of 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is BUZWPMLVVLLSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O7S2/c1-4-24(25)11-9-23(10-12-24,15-19-13-17(2)5-7-21(19)32(26,27)28)16-20-14-18(3)6-8-22(20)33(29,30)31/h4-8,13-14,25H,1,9-12,15-16H2,2-3H3,(H,26,27,28)(H,29,30,31).
What are the key properties of 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid?
2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 494.63 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethenyl-4-hydroxy-1-[(5-methyl-2-sulfophenyl)methyl]cyclohexyl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 172692128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).