(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol

C17H26O3S — CID 15358133

IUPAC(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol
SMILESCc1ccc(S(=O)(=O)/C=C/CCCC(O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-14-9-11-15(12-10-14)21(19,20)13-7-5-6-8-16(18)17(2,3)4/h7,9-13,16,18H,5-6,8H2,1-4H3/b13-7+
InChIKeyFABJTIFHLWOXHM-NTUHNPAUSA-N
MW310.46 g/mol
LogP3.86
Rot. Bonds6

About (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol

(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol (PubChem CID 15358133) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol.

Molecular Properties

Compound Name(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol
PubChem CID15358133
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol
SMILESCc1ccc(S(=O)(=O)/C=C/CCCC(O)C(C)(C)C)cc1
InChIInChI=1S/C17H26O3S/c1-14-9-11-15(12-10-14)21(19,20)13-7-5-6-8-16(18)17(2,3)4/h7,9-13,16,18H,5-6,8H2,1-4H3/b13-7+
InChIKeyFABJTIFHLWOXHM-NTUHNPAUSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol?
The IUPAC name of (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol (CID 15358133) is (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol.
What is the SMILES notation for (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol?
The canonical SMILES for (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol is Cc1ccc(S(=O)(=O)/C=C/CCCC(O)C(C)(C)C)cc1.
What is the InChIKey of (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol?
The InChIKey is FABJTIFHLWOXHM-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H26O3S/c1-14-9-11-15(12-10-14)21(19,20)13-7-5-6-8-16(18)17(2,3)4/h7,9-13,16,18H,5-6,8H2,1-4H3/b13-7+.
What are the key properties of (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol?
(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol has a molecular weight of 310.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol is sourced from PubChem (CID 15358133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).