methanesulfonic acid;phenanthren-1-ol

C15H14O4S — CID 175029052

IUPACmethanesulfonic acid;phenanthren-1-ol
SMILESCS(=O)(=O)O.Oc1cccc2c1ccc1ccccc12
InChIInChI=1S/C14H10O.CH4O3S/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;1-5(2,3)4/h1-9,15H;1H3,(H,2,3,4)
InChIKeyIXKVZMKCVJZDPT-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.20
Rot. Bonds

About methanesulfonic acid;phenanthren-1-ol

methanesulfonic acid;phenanthren-1-ol (PubChem CID 175029052) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is methanesulfonic acid;phenanthren-1-ol.

Molecular Properties

Compound Namemethanesulfonic acid;phenanthren-1-ol
PubChem CID175029052
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Namemethanesulfonic acid;phenanthren-1-ol
SMILESCS(=O)(=O)O.Oc1cccc2c1ccc1ccccc12
InChIInChI=1S/C14H10O.CH4O3S/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;1-5(2,3)4/h1-9,15H;1H3,(H,2,3,4)
InChIKeyIXKVZMKCVJZDPT-UHFFFAOYSA-N
XLogP3.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methanesulfonic acid;phenanthren-1-ol 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

CID 172685149
CID 172685149
magnesium;hydride;phenanthrene-1-sulfonic acid
CID 174836310
formaldehyde;phenanthrene-1-sulfonic acid
CID 159142763
acetic acid;chrysene
CID 175201446
tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564
chrysene;iron
CID 157379031
methylcarbamic acid;naphthalen-1-ol
CID 53442833
chrysene;2-methylprop-1-ene
CID 173244266
butane;naphthalen-1-ol
CID 142905950
chloromethane;ethane;naphthalen-1-ol
CID 144848699
butane;N-methylmethanamine;naphthalen-1-ol
CID 54239131

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;phenanthren-1-ol?
The IUPAC name of methanesulfonic acid;phenanthren-1-ol (CID 175029052) is methanesulfonic acid;phenanthren-1-ol.
What is the SMILES notation for methanesulfonic acid;phenanthren-1-ol?
The canonical SMILES for methanesulfonic acid;phenanthren-1-ol is CS(=O)(=O)O.Oc1cccc2c1ccc1ccccc12.
What is the InChIKey of methanesulfonic acid;phenanthren-1-ol?
The InChIKey is IXKVZMKCVJZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10O.CH4O3S/c15-14-7-3-6-12-11-5-2-1-4-10(11)8-9-13(12)14;1-5(2,3)4/h1-9,15H;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;phenanthren-1-ol?
methanesulfonic acid;phenanthren-1-ol has a molecular weight of 290.34 g/mol, XLogP of 3.20, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;phenanthren-1-ol is sourced from PubChem (CID 175029052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).