2-prop-1-en-2-ylphenanthrene-1-sulfonic acid

C17H14O3S — CID 122611935

IUPAC2-prop-1-en-2-ylphenanthrene-1-sulfonic acid
SMILESC=C(C)c1ccc2c(ccc3ccccc32)c1S(=O)(=O)O
InChIInChI=1S/C17H14O3S/c1-11(2)13-9-10-15-14-6-4-3-5-12(14)7-8-16(15)17(13)21(18,19)20/h3-10H,1H2,2H3,(H,18,19,20)
InChIKeyKCICIMARCZDMJU-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.27
Rot. Bonds2

About 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid

2-prop-1-en-2-ylphenanthrene-1-sulfonic acid (PubChem CID 122611935) has the molecular formula C17H14O3S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid.

Molecular Properties

Compound Name2-prop-1-en-2-ylphenanthrene-1-sulfonic acid
PubChem CID122611935
Molecular FormulaC17H14O3S
Molecular Weight298.36 g/mol
Exact Mass298.07
IUPAC Name2-prop-1-en-2-ylphenanthrene-1-sulfonic acid
SMILESC=C(C)c1ccc2c(ccc3ccccc32)c1S(=O)(=O)O
InChIInChI=1S/C17H14O3S/c1-11(2)13-9-10-15-14-6-4-3-5-12(14)7-8-16(15)17(13)21(18,19)20/h3-10H,1H2,2H3,(H,18,19,20)
InChIKeyKCICIMARCZDMJU-UHFFFAOYSA-N
XLogP4.27
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enyl)phenanthrene-1-sulfonic acid
CID 122611098
chrysene;2-methylprop-1-ene
CID 173244266
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
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262
CID 172685149
CID 172685149
methanesulfonic acid;phenanthren-1-ol
CID 175029052
bis(2-methylprop-1-ene);naphthalene-1-sulfonic acid
CID 87267180
magnesium;hydride;phenanthrene-1-sulfonic acid
CID 174836310
dilithium;4-prop-1-en-2-yl-3-sulfonaphthalene-1,2-disulfonate
CID 126569166

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid?
The IUPAC name of 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid (CID 122611935) is 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid.
What is the SMILES notation for 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid?
The canonical SMILES for 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid is C=C(C)c1ccc2c(ccc3ccccc32)c1S(=O)(=O)O.
What is the InChIKey of 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid?
The InChIKey is KCICIMARCZDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3S/c1-11(2)13-9-10-15-14-6-4-3-5-12(14)7-8-16(15)17(13)21(18,19)20/h3-10H,1H2,2H3,(H,18,19,20).
What are the key properties of 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid?
2-prop-1-en-2-ylphenanthrene-1-sulfonic acid has a molecular weight of 298.36 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-ylphenanthrene-1-sulfonic acid is sourced from PubChem (CID 122611935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).