4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate

C10H18O5S — CID 87324083

IUPAC4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate
SMILESCC12CCC(C(S(=O)(=O)O)C1=O)C2(C)C.O
InChIInChI=1S/C10H16O4S.H2O/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);1H2
InChIKeyUQHVLFCQRALVAD-UHFFFAOYSA-N
MW250.32 g/mol
LogP0.44
Rot. Bonds1

About 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate

4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate (PubChem CID 87324083) has the molecular formula C10H18O5S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate.

Molecular Properties

Compound Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate
PubChem CID87324083
Molecular FormulaC10H18O5S
Molecular Weight250.32 g/mol
Exact Mass250.09
IUPAC Name4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate
SMILESCC12CCC(C(S(=O)(=O)O)C1=O)C2(C)C.O
InChIInChI=1S/C10H16O4S.H2O/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);1H2
InChIKeyUQHVLFCQRALVAD-UHFFFAOYSA-N
XLogP0.44
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 50.44
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 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate?
The IUPAC name of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate (CID 87324083) is 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate.
What is the SMILES notation for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate?
The canonical SMILES for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate is CC12CCC(C(S(=O)(=O)O)C1=O)C2(C)C.O.
What is the InChIKey of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate?
The InChIKey is UQHVLFCQRALVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S.H2O/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);1H2.
What are the key properties of 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate?
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate has a molecular weight of 250.32 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-sulfonic acid;hydrate is sourced from PubChem (CID 87324083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).