1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid

C10H16O7S — CID 142782706

IUPAC1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(S(=O)(=O)O)C(C(=O)O)C1(C)C
InChIInChI=1S/C10H16O7S/c1-9(2)6(7(11)12)5(18(15,16)17)4-10(9,3)8(13)14/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeySAZHOSDMQQGQIE-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.46
Rot. Bonds3

About 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid

1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid (PubChem CID 142782706) has the molecular formula C10H16O7S and a molecular weight of 280.30 g/mol. Its IUPAC name is 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid
PubChem CID142782706
Molecular FormulaC10H16O7S
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)CC(S(=O)(=O)O)C(C(=O)O)C1(C)C
InChIInChI=1S/C10H16O7S/c1-9(2)6(7(11)12)5(18(15,16)17)4-10(9,3)8(13)14/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)(H,15,16,17)
InChIKeySAZHOSDMQQGQIE-UHFFFAOYSA-N
XLogP0.46
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid?
The IUPAC name of 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid (CID 142782706) is 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid.
What is the SMILES notation for 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid?
The canonical SMILES for 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid is CC1(C(=O)O)CC(S(=O)(=O)O)C(C(=O)O)C1(C)C.
What is the InChIKey of 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid?
The InChIKey is SAZHOSDMQQGQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7S/c1-9(2)6(7(11)12)5(18(15,16)17)4-10(9,3)8(13)14/h5-6H,4H2,1-3H3,(H,11,12)(H,13,14)(H,15,16,17).
What are the key properties of 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid?
1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethyl-4-sulfocyclopentane-1,3-dicarboxylic acid is sourced from PubChem (CID 142782706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).