CID 87740772

C18H24NaO3S — CID 87740772

IUPAC—
SMILESCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCC.[Na]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-9-14-13-15-10-7-8-12-17(15)18(22(19,20)21)16(14)11-6-4-2;/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21);
InChIKeyCDFPXALLOJLBDX-UHFFFAOYSA-N
MW343.44 g/mol
LogP4.39
Rot. Bonds7

About CID 87740772

CID 87740772 (PubChem CID 87740772) has the molecular formula C18H24NaO3S and a molecular weight of 343.44 g/mol.

Molecular Properties

Compound NameCID 87740772
PubChem CID87740772
Molecular FormulaC18H24NaO3S
Molecular Weight343.44 g/mol
Exact Mass343.13
IUPAC Name—
SMILESCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCC.[Na]
InChIInChI=1S/C18H24O3S.Na/c1-3-5-9-14-13-15-10-7-8-12-17(15)18(22(19,20)21)16(14)11-6-4-2;/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21);
InChIKeyCDFPXALLOJLBDX-UHFFFAOYSA-N
XLogP4.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 87740772 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;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
CID 87528492
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411

Frequently Asked Questions

What is the IUPAC name of CID 87740772?
The IUPAC name of CID 87740772 (CID 87740772) is not available.
What is the SMILES notation for CID 87740772?
The canonical SMILES for CID 87740772 is CCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCC.[Na].
What is the InChIKey of CID 87740772?
The InChIKey is CDFPXALLOJLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O3S.Na/c1-3-5-9-14-13-15-10-7-8-12-17(15)18(22(19,20)21)16(14)11-6-4-2;/h7-8,10,12-13H,3-6,9,11H2,1-2H3,(H,19,20,21);.
What are the key properties of CID 87740772?
CID 87740772 has a molecular weight of 343.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87740772 is sourced from PubChem (CID 87740772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).