sodium 1-prop-1-en-2-ylanthracene-2-sulfonate

C17H13NaO3S — CID 140773307

IUPACsodium 1-prop-1-en-2-ylanthracene-2-sulfonate
SMILESC=C(C)c1c(S(=O)(=O)[O-])ccc2cc3ccccc3cc12.[Na+]
InChIInChI=1S/C17H14O3S.Na/c1-11(2)17-15-10-13-6-4-3-5-12(13)9-14(15)7-8-16(17)21(18,19)20;/h3-10H,1H2,2H3,(H,18,19,20);/q;+1/p-1
InChIKeyMBCPSQZBDSCPKS-UHFFFAOYSA-M
MW320.35 g/mol
LogP0.93
Rot. Bonds2

About sodium 1-prop-1-en-2-ylanthracene-2-sulfonate

sodium 1-prop-1-en-2-ylanthracene-2-sulfonate (PubChem CID 140773307) has the molecular formula C17H13NaO3S and a molecular weight of 320.35 g/mol. Its IUPAC name is sodium 1-prop-1-en-2-ylanthracene-2-sulfonate.

Molecular Properties

Compound Namesodium 1-prop-1-en-2-ylanthracene-2-sulfonate
PubChem CID140773307
Molecular FormulaC17H13NaO3S
Molecular Weight320.35 g/mol
Exact Mass320.05
IUPAC Namesodium 1-prop-1-en-2-ylanthracene-2-sulfonate
SMILESC=C(C)c1c(S(=O)(=O)[O-])ccc2cc3ccccc3cc12.[Na+]
InChIInChI=1S/C17H14O3S.Na/c1-11(2)17-15-10-13-6-4-3-5-12(13)9-14(15)7-8-16(17)21(18,19)20;/h3-10H,1H2,2H3,(H,18,19,20);/q;+1/p-1
InChIKeyMBCPSQZBDSCPKS-UHFFFAOYSA-M
XLogP0.93
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium 1-prop-1-en-2-ylanthracene-2-sulfonate 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 anthracene-1,2-disulfonate
CID 166518917
lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate
CID 122612406
disodium;anthracene-1,5-disulfonate
CID 87786614
potassium 1-(2-methylprop-2-enyl)naphthalene-2-sulfonate
CID 140773298
sodium 2-prop-1-en-2-ylbenzenesulfonate
CID 23706375
anthracene-1,2,3-trisulfonate;tris(rubidium(1+))
CID 166518972
CID 173016081
CID 173016081
1-(2-aminoanthracen-1-yl)-2-methylprop-2-en-1-one
CID 174365410
calcium 1-prop-1-en-2-yloxysulfonylnaphthalene-2,3-disulfonate
CID 140773270
CID 159682573
CID 159682573
3-methylnaphthalene-1-sulfonate
CID 59366561
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089

Frequently Asked Questions

What is the IUPAC name of sodium 1-prop-1-en-2-ylanthracene-2-sulfonate?
The IUPAC name of sodium 1-prop-1-en-2-ylanthracene-2-sulfonate (CID 140773307) is sodium 1-prop-1-en-2-ylanthracene-2-sulfonate.
What is the SMILES notation for sodium 1-prop-1-en-2-ylanthracene-2-sulfonate?
The canonical SMILES for sodium 1-prop-1-en-2-ylanthracene-2-sulfonate is C=C(C)c1c(S(=O)(=O)[O-])ccc2cc3ccccc3cc12.[Na+].
What is the InChIKey of sodium 1-prop-1-en-2-ylanthracene-2-sulfonate?
The InChIKey is MBCPSQZBDSCPKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14O3S.Na/c1-11(2)17-15-10-13-6-4-3-5-12(13)9-14(15)7-8-16(17)21(18,19)20;/h3-10H,1H2,2H3,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 1-prop-1-en-2-ylanthracene-2-sulfonate?
sodium 1-prop-1-en-2-ylanthracene-2-sulfonate has a molecular weight of 320.35 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-prop-1-en-2-ylanthracene-2-sulfonate is sourced from PubChem (CID 140773307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).