3-methylhexyl 4-methylbenzenesulfonate

C14H22O3S — CID 126653176

IUPAC3-methylhexyl 4-methylbenzenesulfonate
SMILESCCCC(C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O3S/c1-4-5-12(2)10-11-17-18(15,16)14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyCHMDOIVCZKNPMO-UHFFFAOYSA-N
MW270.39 g/mol
LogP3.53
Rot. Bonds7

About 3-methylhexyl 4-methylbenzenesulfonate

3-methylhexyl 4-methylbenzenesulfonate (PubChem CID 126653176) has the molecular formula C14H22O3S and a molecular weight of 270.39 g/mol. Its IUPAC name is 3-methylhexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-methylhexyl 4-methylbenzenesulfonate
PubChem CID126653176
Molecular FormulaC14H22O3S
Molecular Weight270.39 g/mol
Exact Mass270.13
IUPAC Name3-methylhexyl 4-methylbenzenesulfonate
SMILESCCCC(C)CCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O3S/c1-4-5-12(2)10-11-17-18(15,16)14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3
InChIKeyCHMDOIVCZKNPMO-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.39
LogP ≤ 53.53
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

[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(3R)-5-chloro-3-methylpentyl] 4-methylbenzenesulfonate
CID 13192438
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
(6,7-dihydroxy-3,7-dimethyloctyl) 4-methylbenzenesulfonate
CID 101457111
[(3R)-3-hydroxy-4-methylpentyl] 4-methylbenzenesulfonate
CID 129395526
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
1-(18F)fluoropropane;propyl 4-methylbenzenesulfonate
CID 161058369
4-aminopentyl 4-methylbenzenesulfonate
CID 139903943
[(3R)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379051
[(3S)-3-propan-2-ylpent-4-enyl] 4-methylbenzenesulfonate
CID 10379050
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
3-methylnonadecyl benzenesulfonate
CID 54191758

Frequently Asked Questions

What is the IUPAC name of 3-methylhexyl 4-methylbenzenesulfonate?
The IUPAC name of 3-methylhexyl 4-methylbenzenesulfonate (CID 126653176) is 3-methylhexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-methylhexyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-methylhexyl 4-methylbenzenesulfonate is CCCC(C)CCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-methylhexyl 4-methylbenzenesulfonate?
The InChIKey is CHMDOIVCZKNPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S/c1-4-5-12(2)10-11-17-18(15,16)14-8-6-13(3)7-9-14/h6-9,12H,4-5,10-11H2,1-3H3.
What are the key properties of 3-methylhexyl 4-methylbenzenesulfonate?
3-methylhexyl 4-methylbenzenesulfonate has a molecular weight of 270.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 126653176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).