(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid

C17H26O3S — CID 58052940

IUPAC(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid
SMILESCC(C)(C)/C=C/[C@@H](CCCCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C17H26O3S/c1-17(2,3)13-12-16(15-9-5-4-6-10-15)11-7-8-14-21(18,19)20/h4-6,9-10,12-13,16H,7-8,11,14H2,1-3H3,(H,18,19,20)/b13-12+/t16-/m1/s1
InChIKeySCZHARACWRQEDP-CJTWTEFWSA-N
MW310.46 g/mol
LogP4.43
Rot. Bonds7

About (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid

(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid (PubChem CID 58052940) has the molecular formula C17H26O3S and a molecular weight of 310.46 g/mol. Its IUPAC name is (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid
PubChem CID58052940
Molecular FormulaC17H26O3S
Molecular Weight310.46 g/mol
Exact Mass310.16
IUPAC Name(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid
SMILESCC(C)(C)/C=C/[C@@H](CCCCS(=O)(=O)O)c1ccccc1
InChIInChI=1S/C17H26O3S/c1-17(2,3)13-12-16(15-9-5-4-6-10-15)11-7-8-14-21(18,19)20/h4-6,9-10,12-13,16H,7-8,11,14H2,1-3H3,(H,18,19,20)/b13-12+/t16-/m1/s1
InChIKeySCZHARACWRQEDP-CJTWTEFWSA-N
XLogP4.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1R)-4,4-dimethyl-1-phenylpent-2-enyl]amino]propane-1-sulfonic acid
CID 91102068
3-[[(2R)-5,5-dimethyl-1-phenylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 90946996
3-[[1-(4-chlorophenyl)-4,4-dimethylpent-2-enyl]amino]propane-1-sulfonic acid
CID 72557327
[(E)-8-phenyldodec-6-en-5-yl]benzene
CID 14267465
dodecane-1-sulfonic acid;2-hydroxy-1,2-diphenylethanone
CID 157232033
5-ethylsulfonyl-1-phenylpentan-1-ol
CID 65095328
methanesulfonate;triphenyl(4-sulfobutyl)phosphanium
CID 87060000
(4S)-4-[tert-butyl(diphenyl)silyl]oxypentane-1-sulfonic acid
CID 172708913
3-amino-3-phenylpropane-1-sulfonic acid
CID 11976922
2-phenylpropane-1-sulfonic acid
CID 18989058
3-[[(E,2S)-1-(4-chlorophenyl)-5,5-dimethylhex-3-en-2-yl]amino]propane-1-sulfonic acid
CID 59771530
oct-2-en-4-ylbenzene
CID 73177891

Frequently Asked Questions

What is the IUPAC name of (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid?
The IUPAC name of (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid (CID 58052940) is (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid.
What is the SMILES notation for (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid?
The canonical SMILES for (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid is CC(C)(C)/C=C/[C@@H](CCCCS(=O)(=O)O)c1ccccc1.
What is the InChIKey of (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid?
The InChIKey is SCZHARACWRQEDP-CJTWTEFWSA-N. The full InChI is InChI=1S/C17H26O3S/c1-17(2,3)13-12-16(15-9-5-4-6-10-15)11-7-8-14-21(18,19)20/h4-6,9-10,12-13,16H,7-8,11,14H2,1-3H3,(H,18,19,20)/b13-12+/t16-/m1/s1.
What are the key properties of (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid?
(E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid has a molecular weight of 310.46 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-8,8-dimethyl-5-phenylnon-6-ene-1-sulfonic acid is sourced from PubChem (CID 58052940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).