2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid

C12H20O5S — CID 79906251

IUPAC2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C12H20O5S/c13-11(14)9-18(15,16)10-4-7-17-12(8-10)5-2-1-3-6-12/h10H,1-9H2,(H,13,14)
InChIKeyVRRNETSDHGYKMV-UHFFFAOYSA-N
MW276.35 g/mol
LogP1.37
Rot. Bonds3

About 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid

2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid (PubChem CID 79906251) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid.

Molecular Properties

Compound Name2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid
PubChem CID79906251
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid
SMILESO=C(O)CS(=O)(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C12H20O5S/c13-11(14)9-18(15,16)10-4-7-17-12(8-10)5-2-1-3-6-12/h10H,1-9H2,(H,13,14)
InChIKeyVRRNETSDHGYKMV-UHFFFAOYSA-N
XLogP1.37
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)propan-1-amine
CID 81187744
1-oxaspiro[5.5]undecane-4-carboxylic acid
CID 79904011
2-[carboxymethyl(1-oxaspiro[5.5]undecan-4-yl)amino]acetic acid
CID 79894522
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid
CID 79901682
3-(1,9-dioxaspiro[5.5]undecan-4-ylsulfonyl)butanoic acid
CID 79906037
1-(1-oxaspiro[5.5]undecan-4-yl)propan-2-one
CID 79894719
N-(1-oxaspiro[5.5]undecan-4-yl)acetamide
CID 51358556
1-(1-oxaspiro[5.5]undecan-4-yl)-2-oxocyclohexane-1-carboxylic acid
CID 103575080
2-[1-(1-oxaspiro[5.5]undecan-4-yl)azetidin-3-yl]acetic acid
CID 79894445
2-[cyclopropyl(6-oxaspiro[4.5]decan-9-yl)amino]acetic acid
CID 79894047
4-(6-oxaspiro[4.5]decan-9-yl)butan-2-one
CID 79923955

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid?
The IUPAC name of 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid (CID 79906251) is 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid.
What is the SMILES notation for 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid?
The canonical SMILES for 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid is O=C(O)CS(=O)(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid?
The InChIKey is VRRNETSDHGYKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c13-11(14)9-18(15,16)10-4-7-17-12(8-10)5-2-1-3-6-12/h10H,1-9H2,(H,13,14).
What are the key properties of 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid?
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid has a molecular weight of 276.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)acetic acid is sourced from PubChem (CID 79906251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).