(1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid

C10H16O4S — CID 6452053

IUPAC(1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid
SMILESCC12CC[C@H](C(S(=O)(=O)O)C1=O)C2(C)C
InChIInChI=1S/C10H16O4S/c1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h6-7H,4-5H2,1-3H3,(H,12,13,14)/t6-,7?,10?/m1/s1
InChIKeyLKTRVKICUSKZGA-AFKSGGFBSA-N
MW232.30 g/mol
LogP1.27
Rot. Bonds1

About (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid

(1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid (PubChem CID 6452053) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid.

Molecular Properties

Compound Name(1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid
PubChem CID6452053
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name(1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid
SMILESCC12CC[C@H](C(S(=O)(=O)O)C1=O)C2(C)C
InChIInChI=1S/C10H16O4S/c1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h6-7H,4-5H2,1-3H3,(H,12,13,14)/t6-,7?,10?/m1/s1
InChIKeyLKTRVKICUSKZGA-AFKSGGFBSA-N
XLogP1.27
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid?
The IUPAC name of (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid (CID 6452053) is (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid.
What is the SMILES notation for (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid?
The canonical SMILES for (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid is CC12CC[C@H](C(S(=O)(=O)O)C1=O)C2(C)C.
What is the InChIKey of (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid?
The InChIKey is LKTRVKICUSKZGA-AFKSGGFBSA-N. The full InChI is InChI=1S/C10H16O4S/c1-9(2)6-4-5-10(9,3)8(11)7(6)15(12,13)14/h6-7H,4-5H2,1-3H3,(H,12,13,14)/t6-,7?,10?/m1/s1.
What are the key properties of (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid?
(1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid has a molecular weight of 232.30 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid is sourced from PubChem (CID 6452053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).