naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C20H24O4S — CID 160554902

IUPACnaphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C10H16O/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-9(2)7-4-5-10(9,3)8(11)6-7/h1-7H,(H,11,12,13);7H,4-6H2,1-3H3
InChIKeyQYNYELLQSKHQMG-UHFFFAOYSA-N
MW360.48 g/mol
LogP4.49
Rot. Bonds1

About naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 160554902) has the molecular formula C20H24O4S and a molecular weight of 360.48 g/mol. Its IUPAC name is naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Namenaphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID160554902
Molecular FormulaC20H24O4S
Molecular Weight360.48 g/mol
Exact Mass360.14
IUPAC Namenaphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CCC(CC1=O)C2(C)C.O=S(=O)(O)c1cccc2ccccc12
InChIInChI=1S/C10H8O3S.C10H16O/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-9(2)7-4-5-10(9,3)8(11)6-7/h1-7H,(H,11,12,13);7H,4-6H2,1-3H3
InChIKeyQYNYELLQSKHQMG-UHFFFAOYSA-N
XLogP4.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.49
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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Related Compounds

ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
phenol;selane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 172999582
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
naphthalene-1-sulfonic acid
CID 158712346
sulfuryl dichloride;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 18963492
methanamine;naphthalene-1-sulfonic acid
CID 174421353
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
CID 87877281
CID 87877281
aluminum naphthalene-1-sulfonic acid
CID 19753639
naphthalene-1-sulfonic acid;propan-2-one
CID 159625116
lithium;hydride;naphthalene-1-sulfonic acid;hydrate
CID 173436914
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389

Frequently Asked Questions

What is the IUPAC name of naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 160554902) is naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CCC(CC1=O)C2(C)C.O=S(=O)(O)c1cccc2ccccc12.
What is the InChIKey of naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is QYNYELLQSKHQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O3S.C10H16O/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10;1-9(2)7-4-5-10(9,3)8(11)6-7/h1-7H,(H,11,12,13);7H,4-6H2,1-3H3.
What are the key properties of naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 360.48 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1-sulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 160554902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).