2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid

C18H16O3S — CID 122611098

IUPAC2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid
SMILESC=C(C)Cc1ccc2c(ccc3ccccc32)c1S(=O)(=O)O
InChIInChI=1S/C18H16O3S/c1-12(2)11-14-8-9-16-15-6-4-3-5-13(15)7-10-17(16)18(14)22(19,20)21/h3-10H,1,11H2,2H3,(H,19,20,21)
InChIKeyPHXZZUFQCWJJSS-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.36
Rot. Bonds3

About 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid

2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid (PubChem CID 122611098) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid
PubChem CID122611098
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid
SMILESC=C(C)Cc1ccc2c(ccc3ccccc32)c1S(=O)(=O)O
InChIInChI=1S/C18H16O3S/c1-12(2)11-14-8-9-16-15-6-4-3-5-13(15)7-10-17(16)18(14)22(19,20)21/h3-10H,1,11H2,2H3,(H,19,20,21)
InChIKeyPHXZZUFQCWJJSS-UHFFFAOYSA-N
XLogP4.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-prop-1-en-2-ylphenanthrene-1-sulfonic acid
CID 122611935
chrysene;2-methylprop-1-ene
CID 173244266
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262
lithium 2-(2-methylprop-2-enyl)anthracene-1-sulfonate
CID 122612406
cyclohexa-2,5-diene-1,4-dione;phenanthrene-1,2-disulfonic acid
CID 87630571
formaldehyde;phenanthrene-1-sulfonic acid
CID 159142763
acetic acid;chrysene
CID 175201446
acetic acid;naphthalene-1,2-disulfonic acid
CID 162339249
CID 87495207
CID 87495207
methanesulfonic acid;phenanthren-1-ol
CID 175029052
CID 172685149
CID 172685149
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid?
The IUPAC name of 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid (CID 122611098) is 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid.
What is the SMILES notation for 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid?
The canonical SMILES for 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid is C=C(C)Cc1ccc2c(ccc3ccccc32)c1S(=O)(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid?
The InChIKey is PHXZZUFQCWJJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c1-12(2)11-14-8-9-16-15-6-4-3-5-13(15)7-10-17(16)18(14)22(19,20)21/h3-10H,1,11H2,2H3,(H,19,20,21).
What are the key properties of 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid?
2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid has a molecular weight of 312.39 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid is sourced from PubChem (CID 122611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).