ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate

C7H13ClO5S — CID 158156472

IUPACethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)CCS(=O)(=O)OCl
InChIInChI=1S/C7H13ClO5S/c1-3-12-7(9)6(2)4-5-14(10,11)13-8/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyFVTDIDFWCOYLPE-LURJTMIESA-N
MW244.70 g/mol
LogP1.08
Rot. Bonds6

About ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate

ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate (PubChem CID 158156472) has the molecular formula C7H13ClO5S and a molecular weight of 244.70 g/mol. Its IUPAC name is ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate
PubChem CID158156472
Molecular FormulaC7H13ClO5S
Molecular Weight244.70 g/mol
Exact Mass244.02
IUPAC Nameethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)CCS(=O)(=O)OCl
InChIInChI=1S/C7H13ClO5S/c1-3-12-7(9)6(2)4-5-14(10,11)13-8/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyFVTDIDFWCOYLPE-LURJTMIESA-N
XLogP1.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.70
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate?
The IUPAC name of ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate (CID 158156472) is ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate.
What is the SMILES notation for ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate?
The canonical SMILES for ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate is CCOC(=O)[C@@H](C)CCS(=O)(=O)OCl.
What is the InChIKey of ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate?
The InChIKey is FVTDIDFWCOYLPE-LURJTMIESA-N. The full InChI is InChI=1S/C7H13ClO5S/c1-3-12-7(9)6(2)4-5-14(10,11)13-8/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate?
ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate has a molecular weight of 244.70 g/mol, XLogP of 1.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-chlorooxysulfonyl-2-methylbutanoate is sourced from PubChem (CID 158156472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).