2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C17H20O5S — CID 25170420

IUPAC2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1
InChIInChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyJGBUBSOKFSVXKS-LBPRGKRZSA-N
MW336.41 g/mol
LogP2.54
Rot. Bonds6

About 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 25170420) has the molecular formula C17H20O5S and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID25170420
Molecular FormulaC17H20O5S
Molecular Weight336.41 g/mol
Exact Mass336.10
IUPAC Name2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1
InChIInChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1
InChIKeyJGBUBSOKFSVXKS-LBPRGKRZSA-N
XLogP2.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 25170420) is 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCCS(C)(=O)=O)ccc2c1.
What is the InChIKey of 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is JGBUBSOKFSVXKS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1.
What are the key properties of 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 336.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 25170420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).