CID 87495207

C18H24NaO3S — CID 87495207

IUPAC—
SMILESCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O.[Na]
InChIInChI=1S/C18H24O3S.Na/c1-2-3-4-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)22(19,20)21;/h8-10,12-14H,2-7,11H2,1H3,(H,19,20,21);
InChIKeyUBVOTNGBFQTUNN-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.61
Rot. Bonds8

About CID 87495207

CID 87495207 (PubChem CID 87495207) has the molecular formula C18H24NaO3S and a molecular weight of 343.44 g/mol.

Molecular Properties

Compound NameCID 87495207
PubChem CID87495207
Molecular FormulaC18H24NaO3S
Molecular Weight343.44 g/mol
Exact Mass343.13
IUPAC Name—
SMILESCCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O.[Na]
InChIInChI=1S/C18H24O3S.Na/c1-2-3-4-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)22(19,20)21;/h8-10,12-14H,2-7,11H2,1H3,(H,19,20,21);
InChIKeyUBVOTNGBFQTUNN-UHFFFAOYSA-N
XLogP4.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 87495207 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;2-dodecylnaphthalene-1-sulfonic acid;hydride
CID 173426649
2-aminoethanol;2-undecylnaphthalene-1-sulfonic acid
CID 173456660
2-decylnaphthalene-1-sulfonic acid;prop-1-ene-1-thiol
CID 159291127
2,6-di(nonyl)naphthalene-1,5-disulfonic acid
CID 57358299
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
sodium 2-docosylnaphthalene-1-sulfonate
CID 23675364
cobalt(2+);bis(2-dodecylnaphthalene-1-sulfonate)
CID 21277425
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
2,7-di(heptadecyl)naphthalene-1-sulfonic acid
CID 101319308
1,2-di(pentadecyl)naphthalene;sulfuric acid
CID 172768972
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904

Frequently Asked Questions

What is the IUPAC name of CID 87495207?
The IUPAC name of CID 87495207 (CID 87495207) is not available.
What is the SMILES notation for CID 87495207?
The canonical SMILES for CID 87495207 is CCCCCCCCc1ccc2ccccc2c1S(=O)(=O)O.[Na].
What is the InChIKey of CID 87495207?
The InChIKey is UBVOTNGBFQTUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S.Na/c1-2-3-4-5-6-7-11-16-14-13-15-10-8-9-12-17(15)18(16)22(19,20)21;/h8-10,12-14H,2-7,11H2,1H3,(H,19,20,21);.
What are the key properties of CID 87495207?
CID 87495207 has a molecular weight of 343.44 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87495207 is sourced from PubChem (CID 87495207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).