[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate

C13H17ClO5S — CID 124566755

IUPAC[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](CCS(=O)(=O)Cl)COCc1ccccc1
InChIInChI=1S/C13H17ClO5S/c1-11(15)19-13(7-8-20(14,16)17)10-18-9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-/m1/s1
InChIKeyGACOADBSVCWRPU-CYBMUJFWSA-N
MW320.79 g/mol
LogP2.09
Rot. Bonds8

About [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate

[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate (PubChem CID 124566755) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
PubChem CID124566755
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](CCS(=O)(=O)Cl)COCc1ccccc1
InChIInChI=1S/C13H17ClO5S/c1-11(15)19-13(7-8-20(14,16)17)10-18-9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-/m1/s1
InChIKeyGACOADBSVCWRPU-CYBMUJFWSA-N
XLogP2.09
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-bromo-3-phenylmethoxypropan-2-yl] acetate
CID 118705262
[(2R)-1-cyano-3-phenylmethoxypropan-2-yl] acetate
CID 15965802
[(2R,4S,5R)-4-acetyloxy-5,6-dihydroxy-1-phenylmethoxyhexan-2-yl] acetate
CID 56590716
[(2R)-1-(6,6-dimethoxyhexoxy)-3-phenylmethoxypropan-2-yl] acetate
CID 18647593
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(4R,8R)-8-methyl-6-methylidene-9-phenylmethoxynonan-4-yl] acetate
CID 53344420
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
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CID 143972019
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate?
The IUPAC name of [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate (CID 124566755) is [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate.
What is the SMILES notation for [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate?
The canonical SMILES for [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate is CC(=O)O[C@H](CCS(=O)(=O)Cl)COCc1ccccc1.
What is the InChIKey of [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate?
The InChIKey is GACOADBSVCWRPU-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-11(15)19-13(7-8-20(14,16)17)10-18-9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate?
[(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate has a molecular weight of 320.79 g/mol, XLogP of 2.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-chlorosulfonyl-1-phenylmethoxybutan-2-yl] acetate is sourced from PubChem (CID 124566755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).