[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate

C18H22O3S — CID 102065222

IUPAC[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O3S/c1-13-5-9-17(10-6-13)15(3)16(4)21-22(19,20)18-11-7-14(2)8-12-18/h5-12,15-16H,1-4H3/t15-,16-/m1/s1
InChIKeyNGYVLKNPTXHWTB-HZPDHXFCSA-N
MW318.44 g/mol
LogP4.20
Rot. Bonds5

About [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate

[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate (PubChem CID 102065222) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
PubChem CID102065222
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H22O3S/c1-13-5-9-17(10-6-13)15(3)16(4)21-22(19,20)18-11-7-14(2)8-12-18/h5-12,15-16H,1-4H3/t15-,16-/m1/s1
InChIKeyNGYVLKNPTXHWTB-HZPDHXFCSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.20
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

1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
(1,1,1-trideuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10014766
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
[(2R,3S)-3-(4-methylsulfanylphenyl)butan-2-yl] 4-bromobenzenesulfonate
CID 15151871
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507
(2-deuterio-3-methylbutan-2-yl) 4-methylbenzenesulfonate
CID 10444469
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107
[(2S)-1-[(2S)-2-(4-methylphenyl)sulfonyloxypropoxy]propan-2-yl] 4-methylbenzenesulfonate
CID 100969078
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
[(2R)-3-fluoro-3-methylbutan-2-yl] 4-methylbenzenesulfonate
CID 134895663

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate (CID 102065222) is [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate is Cc1ccc([C@H](C)[C@@H](C)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is NGYVLKNPTXHWTB-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H22O3S/c1-13-5-9-17(10-6-13)15(3)16(4)21-22(19,20)18-11-7-14(2)8-12-18/h5-12,15-16H,1-4H3/t15-,16-/m1/s1.
What are the key properties of [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate?
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 318.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 102065222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).