[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate

C20H34O3S — CID 134888943

IUPAC[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
SMILESCCCC[C@H](C)CCC[C@@H](C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O3S/c1-5-6-8-17(2)9-7-10-18(3)15-16-23-24(21,22)20-13-11-19(4)12-14-20/h11-14,17-18H,5-10,15-16H2,1-4H3/t17-,18+/m0/s1
InChIKeyHJUNLHIVJOZNCW-ZWKOTPCHSA-N
MW354.56 g/mol
LogP5.72
Rot. Bonds12

About [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate

[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate (PubChem CID 134888943) has the molecular formula C20H34O3S and a molecular weight of 354.56 g/mol. Its IUPAC name is [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
PubChem CID134888943
Molecular FormulaC20H34O3S
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Name[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
SMILESCCCC[C@H](C)CCC[C@@H](C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H34O3S/c1-5-6-8-17(2)9-7-10-18(3)15-16-23-24(21,22)20-13-11-19(4)12-14-20/h11-14,17-18H,5-10,15-16H2,1-4H3/t17-,18+/m0/s1
InChIKeyHJUNLHIVJOZNCW-ZWKOTPCHSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.56
LogP ≤ 55.72
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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Related Compounds

3-methylhexyl 4-methylbenzenesulfonate
CID 126653176
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
CID 71750615
3-methylnonadecyl benzenesulfonate
CID 54191758
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
CID 19102388
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404

Frequently Asked Questions

What is the IUPAC name of [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate (CID 134888943) is [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate is CCCC[C@H](C)CCC[C@@H](C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate?
The InChIKey is HJUNLHIVJOZNCW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H34O3S/c1-5-6-8-17(2)9-7-10-18(3)15-16-23-24(21,22)20-13-11-19(4)12-14-20/h11-14,17-18H,5-10,15-16H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate?
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate has a molecular weight of 354.56 g/mol, XLogP of 5.72, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134888943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).