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

C20H30O4S — CID 86747414

IUPAC2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
SMILESCC(C)=CCCC1=CCC(CO)CC1.Cc1ccccc1S(=O)(=O)O
InChIInChI=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)
InChIKeyVXPSXFDLYRHUTD-UHFFFAOYSA-N
MW366.52 g/mol
LogP4.69
Rot. Bonds5

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 Name2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
PubChem CID86747414
Molecular FormulaC20H30O4S
Molecular Weight366.52 g/mol
Exact Mass366.19
IUPAC Name2-methylbenzenesulfonic acid;[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methanol
SMILESCC(C)=CCCC1=CCC(CO)CC1.Cc1ccccc1S(=O)(=O)O
InChIInChI=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)
InChIKeyVXPSXFDLYRHUTD-UHFFFAOYSA-N
XLogP4.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-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).