[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate

C15H22O3S — CID 10379050

IUPAC[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H22O3S/c1-5-14(12(2)3)10-11-18-19(16,17)15-8-6-13(4)7-9-15/h5-9,12,14H,1,10-11H2,2-4H3/t14-/m0/s1
InChIKeyWLNGKEDMWBVRBN-AWEZNQCLSA-N
MW282.40 g/mol
LogP3.55
Rot. Bonds7

About [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate

[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate (PubChem CID 10379050) has the molecular formula C15H22O3S and a molecular weight of 282.40 g/mol. Its IUPAC name is [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
PubChem CID10379050
Molecular FormulaC15H22O3S
Molecular Weight282.40 g/mol
Exact Mass282.13
IUPAC Name[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
SMILESC=C[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C15H22O3S/c1-5-14(12(2)3)10-11-18-19(16,17)15-8-6-13(4)7-9-15/h5-9,12,14H,1,10-11H2,2-4H3/t14-/m0/s1
InChIKeyWLNGKEDMWBVRBN-AWEZNQCLSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
3-(4-methylphenyl)sulfonyloxynon-8-enyl 4-methylbenzenesulfonate
CID 15155889
6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
[3,4-dimethylidene-6-(4-methylphenyl)sulfonyloxyhexyl] 4-methylbenzenesulfonate
CID 15321034
2-isocyanatoethyl 4-methylbenzenesulfonate
CID 174804599

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate (CID 10379050) is [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate is C=C[C@@H](CCOS(=O)(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate?
The InChIKey is WLNGKEDMWBVRBN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22O3S/c1-5-14(12(2)3)10-11-18-19(16,17)15-8-6-13(4)7-9-15/h5-9,12,14H,1,10-11H2,2-4H3/t14-/m0/s1.
What are the key properties of [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate?
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate has a molecular weight of 282.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10379050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).