[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate

C14H22O4S — CID 54364597

IUPAC[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
SMILESCCCCO[C@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O4S/c1-4-5-10-17-13(3)11-18-19(15,16)14-8-6-12(2)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m1/s1
InChIKeyUOWVBACSTXQCCD-CYBMUJFWSA-N
MW286.39 g/mol
LogP2.91
Rot. Bonds8

About [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate

[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate (PubChem CID 54364597) has the molecular formula C14H22O4S and a molecular weight of 286.39 g/mol. Its IUPAC name is [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
PubChem CID54364597
Molecular FormulaC14H22O4S
Molecular Weight286.39 g/mol
Exact Mass286.12
IUPAC Name[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate
SMILESCCCCO[C@H](C)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H22O4S/c1-4-5-10-17-13(3)11-18-19(15,16)14-8-6-12(2)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m1/s1
InChIKeyUOWVBACSTXQCCD-CYBMUJFWSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 52.91
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

6-pentoxyheptyl 4-methylbenzenesulfonate
CID 23366377
2-prop-2-enoxypropyl 4-methylbenzenesulfonate
CID 130148646
[(3R,7S)-3,7-dimethylundecyl] 4-methylbenzenesulfonate
CID 134888943
2-hexadecoxybut-3-enyl 4-methylbenzenesulfonate
CID 54123673
[(4S)-4-methyloctadecyl] 4-methylbenzenesulfonate
CID 10741687
3-propan-2-yloxypropyl 4-methylbenzenesulfonate
CID 87407021
[(2S)-1-(4-methylphenyl)sulfonyloxypropan-2-yl] butanoate
CID 14153954
2-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]propoxy]propyl prop-2-enoate
CID 175182985
4-(3-butoxypropoxy)butyl 4-methylbenzenesulfonate
CID 139845239
[(2R)-2-(trideuteriomethyl)hexyl] 4-methylbenzenesulfonate
CID 71750615
[(2R)-2-(dimethylamino)propyl] 4-methylbenzenesulfonate
CID 126616074
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate (CID 54364597) is [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate is CCCCO[C@H](C)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate?
The InChIKey is UOWVBACSTXQCCD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H22O4S/c1-4-5-10-17-13(3)11-18-19(15,16)14-8-6-12(2)7-9-14/h6-9,13H,4-5,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate?
[(2R)-2-butoxypropyl] 4-methylbenzenesulfonate has a molecular weight of 286.39 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-butoxypropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54364597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).