4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid

C10H18O6S — CID 106736002

IUPAC4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(CCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O6S/c1-10(2,3)17(14,15)6-5-7(8(11)12)9(13)16-4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyXZGHSEAJIFVBCA-UHFFFAOYSA-N
MW266.31 g/mol
LogP0.46
Rot. Bonds5

About 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid

4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid (PubChem CID 106736002) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid.

Molecular Properties

Compound Name4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
PubChem CID106736002
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
SMILESCOC(=O)C(CCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O6S/c1-10(2,3)17(14,15)6-5-7(8(11)12)9(13)16-4/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyXZGHSEAJIFVBCA-UHFFFAOYSA-N
XLogP0.46
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
CID 106727780
2-(2-aminoethyl)-4-tert-butylsulfonylbutanoic acid
CID 106736073
2-(2-tert-butylsulfonylethyl)pentanoic acid
CID 106727777
4-bromo-2-methoxycarbonylbutanoic acid
CID 84725637
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
2-(2-tert-butylsulfonylethoxy)propanoic acid
CID 106721813
methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
CID 106723580
3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
CID 106729211
2-methoxycarbonyl-4-(2-methoxyethoxy)butanoic acid
CID 103973267
2-tert-butylsulfonylethylcarbamic acid
CID 87536259
4-tert-butylsulfonyl-2-(2-chlorophenyl)butanoic acid
CID 106727855
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid?
The IUPAC name of 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid (CID 106736002) is 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid.
What is the SMILES notation for 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid?
The canonical SMILES for 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid is COC(=O)C(CCS(=O)(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid?
The InChIKey is XZGHSEAJIFVBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-10(2,3)17(14,15)6-5-7(8(11)12)9(13)16-4/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid?
4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid has a molecular weight of 266.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid is sourced from PubChem (CID 106736002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).