[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite

C17H24O4S — CID 91541767

IUPAC[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite
SMILESCC1=CCC(O)(C(C)C(OS(=O)O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24O4S/c1-12-4-6-15(7-5-12)16(21-22(19)20)14(3)17(18)10-8-13(2)9-11-17/h4-8,14,16,18H,9-11H2,1-3H3,(H,19,20)
InChIKeyPAVTVDWUGBBTNU-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.69
Rot. Bonds5

About [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite

[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite (PubChem CID 91541767) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite.

Molecular Properties

Compound Name[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite
PubChem CID91541767
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite
SMILESCC1=CCC(O)(C(C)C(OS(=O)O)c2ccc(C)cc2)CC1
InChIInChI=1S/C17H24O4S/c1-12-4-6-15(7-5-12)16(21-22(19)20)14(3)17(18)10-8-13(2)9-11-17/h4-8,14,16,18H,9-11H2,1-3H3,(H,19,20)
InChIKeyPAVTVDWUGBBTNU-UHFFFAOYSA-N
XLogP3.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 71312555
[1-chloro-2-(4-methylphenyl)propyl] hydrogen sulfite
CID 57252152
1-(4-methylphenyl)propyl hydrogen sulfite
CID 175051179
1-[[[2-amino-1-(4-methylphenyl)propyl]-methylamino]methyl]cyclopentan-1-ol
CID 114948033
azane;1-[1-(4-methylphenyl)ethyl]cyclohexan-1-ol
CID 143207447
sulfino 2-(4-methylphenyl)propanoate
CID 91617236
1-(4-methylphenyl)ethanesulfinic acid
CID 57234781
[(4-methylphenyl)-piperidin-4-ylmethyl] hydrogen sulfite
CID 91247596
1-[hydroxy-(4-methylphenyl)methyl]cyclobutan-1-ol
CID 59815118
2-(4-methylphenyl)propanoyl sulfite
CID 91617235
1-[hydroxy-(4-methylphenyl)methyl]-4-methylcyclohexan-1-ol
CID 103452282
1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol
CID 102380591

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite?
The IUPAC name of [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite (CID 91541767) is [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite.
What is the SMILES notation for [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite?
The canonical SMILES for [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite is CC1=CCC(O)(C(C)C(OS(=O)O)c2ccc(C)cc2)CC1.
What is the InChIKey of [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite?
The InChIKey is PAVTVDWUGBBTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-12-4-6-15(7-5-12)16(21-22(19)20)14(3)17(18)10-8-13(2)9-11-17/h4-8,14,16,18H,9-11H2,1-3H3,(H,19,20).
What are the key properties of [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite?
[2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite has a molecular weight of 324.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxy-4-methylcyclohex-3-en-1-yl)-1-(4-methylphenyl)propyl] hydrogen sulfite is sourced from PubChem (CID 91541767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).