methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate

C18H30O3S — CID 59032607

IUPACmethyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate
SMILESCCC[C@H](C)CCCC(CC)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C18H30O3S/c1-5-8-15(3)9-7-10-16(6-2)17-11-13-18(14-12-17)22(19,20)21-4/h11-16H,5-10H2,1-4H3/t15-,16?/m0/s1
InChIKeyWKOYLLGDZIUECB-VYRBHSGPSA-N
MW326.50 g/mol
LogP5.12
Rot. Bonds10

About methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate

methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate (PubChem CID 59032607) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate.

Molecular Properties

Compound Namemethyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate
PubChem CID59032607
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Namemethyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate
SMILESCCC[C@H](C)CCCC(CC)c1ccc(S(=O)(=O)OC)cc1
InChIInChI=1S/C18H30O3S/c1-5-8-15(3)9-7-10-16(6-2)17-11-13-18(14-12-17)22(19,20)21-4/h11-16H,5-10H2,1-4H3/t15-,16?/m0/s1
InChIKeyWKOYLLGDZIUECB-VYRBHSGPSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.50
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate?
The IUPAC name of methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate (CID 59032607) is methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate.
What is the SMILES notation for methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate?
The canonical SMILES for methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate is CCC[C@H](C)CCCC(CC)c1ccc(S(=O)(=O)OC)cc1.
What is the InChIKey of methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate?
The InChIKey is WKOYLLGDZIUECB-VYRBHSGPSA-N. The full InChI is InChI=1S/C18H30O3S/c1-5-8-15(3)9-7-10-16(6-2)17-11-13-18(14-12-17)22(19,20)21-4/h11-16H,5-10H2,1-4H3/t15-,16?/m0/s1.
What are the key properties of methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate?
methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate has a molecular weight of 326.50 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7S)-7-methyldecan-3-yl]benzenesulfonate is sourced from PubChem (CID 59032607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).