CID 159430806

C17H20NaO4S — CID 159430806

IUPAC—
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccccc1.[Na]
InChIInChI=1S/C17H20O4S.Na/c1-16(2)14-8-9-17(16,11-22(19,20)21)15(18)13(14)10-12-6-4-3-5-7-12;/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,20,21);
InChIKeyLQYPRVPKKZSNBV-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.58
Rot. Bonds3

About CID 159430806

CID 159430806 (PubChem CID 159430806) has the molecular formula C17H20NaO4S and a molecular weight of 343.40 g/mol.

Molecular Properties

Compound NameCID 159430806
PubChem CID159430806
Molecular FormulaC17H20NaO4S
Molecular Weight343.40 g/mol
Exact Mass343.10
IUPAC Name—
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccccc1.[Na]
InChIInChI=1S/C17H20O4S.Na/c1-16(2)14-8-9-17(16,11-22(19,20)21)15(18)13(14)10-12-6-4-3-5-7-12;/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,20,21);
InChIKeyLQYPRVPKKZSNBV-UHFFFAOYSA-N
XLogP2.58
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-[(E)-[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 71478352
bis(2-[bis(2-hydroxyethyl)amino]ethanol);[3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 71587347
[(3Z)-3-[[4-[(Z)-[7,7-dimethyl-3-oxo-4-(sulfinooxymethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 58789982
[3-[(4-hexadecoxyphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 54314702
[(1S,3R,4R)-3-[(E)-2-[4-[(E)-[(1S,4S)-7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]ethenyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 125121435
[3-[deuterio-(4-methylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 57183569
[3-[[4-[[4-[[(3E)-3-[[4-[[7,7-dimethyl-3-oxo-4-(sulfomethyl)-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxysulfonylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]phenyl]methyl]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 25068702
(3E)-1-ethyl-7,7-dimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 118477603
[3-[[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 54140527
(3Z)-3-benzylidene-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one;N,N-dimethylmethanamine
CID 70538112
4-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]benzenesulfonic acid
CID 15349051
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868

Frequently Asked Questions

What is the IUPAC name of CID 159430806?
The IUPAC name of CID 159430806 (CID 159430806) is not available.
What is the SMILES notation for CID 159430806?
The canonical SMILES for CID 159430806 is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2=Cc1ccccc1.[Na].
What is the InChIKey of CID 159430806?
The InChIKey is LQYPRVPKKZSNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4S.Na/c1-16(2)14-8-9-17(16,11-22(19,20)21)15(18)13(14)10-12-6-4-3-5-7-12;/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,20,21);.
What are the key properties of CID 159430806?
CID 159430806 has a molecular weight of 343.40 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159430806 is sourced from PubChem (CID 159430806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).