6-pentoxyheptyl 4-methylbenzenesulfonate

C19H32O4S — CID 23366377

IUPAC6-pentoxyheptyl 4-methylbenzenesulfonate
SMILESCCCCCOC(C)CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H32O4S/c1-4-5-8-15-22-18(3)10-7-6-9-16-23-24(20,21)19-13-11-17(2)12-14-19/h11-14,18H,4-10,15-16H2,1-3H3
InChIKeyXWHUSPGIQVZFRB-UHFFFAOYSA-N
MW356.53 g/mol
LogP4.86
Rot. Bonds13

About 6-pentoxyheptyl 4-methylbenzenesulfonate

6-pentoxyheptyl 4-methylbenzenesulfonate (PubChem CID 23366377) has the molecular formula C19H32O4S and a molecular weight of 356.53 g/mol. Its IUPAC name is 6-pentoxyheptyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-pentoxyheptyl 4-methylbenzenesulfonate
PubChem CID23366377
Molecular FormulaC19H32O4S
Molecular Weight356.53 g/mol
Exact Mass356.20
IUPAC Name6-pentoxyheptyl 4-methylbenzenesulfonate
SMILESCCCCCOC(C)CCCCCOS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H32O4S/c1-4-5-8-15-22-18(3)10-7-6-9-16-23-24(20,21)19-13-11-17(2)12-14-19/h11-14,18H,4-10,15-16H2,1-3H3
InChIKeyXWHUSPGIQVZFRB-UHFFFAOYSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
CID 54364597
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
5-[(1R,2S)-2-decylcyclopropyl]pentyl 4-methylbenzenesulfonate
CID 10916844
3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
CID 19102388
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
[(10S)-10,11-difluoroundecyl] 4-methylbenzenesulfonate
CID 132990181
14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831

Frequently Asked Questions

What is the IUPAC name of 6-pentoxyheptyl 4-methylbenzenesulfonate?
The IUPAC name of 6-pentoxyheptyl 4-methylbenzenesulfonate (CID 23366377) is 6-pentoxyheptyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-pentoxyheptyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-pentoxyheptyl 4-methylbenzenesulfonate is CCCCCOC(C)CCCCCOS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6-pentoxyheptyl 4-methylbenzenesulfonate?
The InChIKey is XWHUSPGIQVZFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S/c1-4-5-8-15-22-18(3)10-7-6-9-16-23-24(20,21)19-13-11-17(2)12-14-19/h11-14,18H,4-10,15-16H2,1-3H3.
What are the key properties of 6-pentoxyheptyl 4-methylbenzenesulfonate?
6-pentoxyheptyl 4-methylbenzenesulfonate has a molecular weight of 356.53 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentoxyheptyl 4-methylbenzenesulfonate is sourced from PubChem (CID 23366377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).