benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride

C24H33ClO5S — CID 91593273

IUPACbenzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)c(C(C)C)c1.O=C(CO)OCc1ccccc1
InChIInChI=1S/C15H23ClO2S.C9H10O3/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;10-6-9(11)12-7-8-4-2-1-3-5-8/h7-11H,1-6H3;1-5,10H,6-7H2
InChIKeyPYLCAGIRPCTULW-UHFFFAOYSA-N
MW469.04 g/mol
LogP5.71
Rot. Bonds7

About benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride

benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride (PubChem CID 91593273) has the molecular formula C24H33ClO5S and a molecular weight of 469.04 g/mol. Its IUPAC name is benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride.

Molecular Properties

Compound Namebenzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
PubChem CID91593273
Molecular FormulaC24H33ClO5S
Molecular Weight469.04 g/mol
Exact Mass468.17
IUPAC Namebenzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)c(C(C)C)c1.O=C(CO)OCc1ccccc1
InChIInChI=1S/C15H23ClO2S.C9H10O3/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;10-6-9(11)12-7-8-4-2-1-3-5-8/h7-11H,1-6H3;1-5,10H,6-7H2
InChIKeyPYLCAGIRPCTULW-UHFFFAOYSA-N
XLogP5.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
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benzyl 4-amino-3-methylpentanoate
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1-O-benzyl 4-O-[(2-hydroxyacetyl)oxymethyl] butanedioate
CID 71345343
benzyl 3,4-dimethylhexanoate
CID 123356915
[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
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benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
CID 134295416
N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 11049446
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
benzyl 4-amino-3,4-diphenylbutanoate
CID 15355049
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride?
The IUPAC name of benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride (CID 91593273) is benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride.
What is the SMILES notation for benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride?
The canonical SMILES for benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride is CC(C)c1cc(C(C)C)c(S(=O)(=O)Cl)c(C(C)C)c1.O=C(CO)OCc1ccccc1.
What is the InChIKey of benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride?
The InChIKey is PYLCAGIRPCTULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2S.C9H10O3/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6;10-6-9(11)12-7-8-4-2-1-3-5-8/h7-11H,1-6H3;1-5,10H,6-7H2.
What are the key properties of benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride?
benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride has a molecular weight of 469.04 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxyacetate;2,4,6-tri(propan-2-yl)benzenesulfonyl chloride is sourced from PubChem (CID 91593273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).