2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol

C₂₀H₃₀O₄S — CID 86747414

About 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol

2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol (PubChem CID 86747414) has the molecular formula C₂₀H₃₀O₄S and a molecular weight of 366.52 g/mol. Its IUPAC name is 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol.

Molecular Properties

• Compound Name: 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
• PubChem CID: 86747414
• Molecular Formula: C₂₀H₃₀O₄S
• Molecular Weight: 366.52 g/mol
• Exact Mass: 366.19
• IUPAC Name: 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
• SMILES: CC(C)=CCCC1=CCC(CO)CC1.Cc1ccccc1S(=O)(=O)O
• InChI: InChI=1S/C13H22O.C7H8O3S/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12;1-6-4-2-3-5-7(6)11(8,9)10/h4,6,13-14H,3,5,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10)
• InChIKey: VXPSXFDLYRHUTD-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.52
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol?

The IUPAC name of 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol (CID 86747414) is 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol.

What is the SMILES notation for 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol?

The canonical SMILES for 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol is CC(C)=CCCC1=CCC(CO)CC1.Cc1ccccc1S(=O)(=O)O.

What is the InChIKey of 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol?

The InChIKey is VXPSXFDLYRHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O.C7H8O3S/c1-11(2)4-3-5-12-6-8-13(10-14)9-7-12;1-6-4-2-3-5-7(6)11(8,9)10/h4,6,13-14H,3,5,7-10H2,1-2H3;2-5H,1H3,(H,8,9,10).

What are the key properties of 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol?

2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol has a molecular weight of 366.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 86747414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86747414 — identifiers, structure, computed properties (public domain)

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