methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate

C15H14O4S — CID 24975192

IUPACmethyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate
SMILESCOS(=O)(=O)C1CCc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C15H14O4S/c1-19-20(17,18)14-9-8-12-11-5-3-2-4-10(11)6-7-13(12)15(14)16/h2-7,14H,8-9H2,1H3
InChIKeyYJPGMBOPINEWLV-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.31
Rot. Bonds2

About methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate

methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate (PubChem CID 24975192) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate.

Molecular Properties

Compound Namemethyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate
PubChem CID24975192
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Namemethyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate
SMILESCOS(=O)(=O)C1CCc2c(ccc3ccccc23)C1=O
InChIInChI=1S/C15H14O4S/c1-19-20(17,18)14-9-8-12-11-5-3-2-4-10(11)6-7-13(12)15(14)16/h2-7,14H,8-9H2,1H3
InChIKeyYJPGMBOPINEWLV-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3,4-dihydro-2H-phenanthren-1-one;hydrochloride
CID 141017293
methyl 3,4-dihydrophenanthrene-1-carboxylate
CID 601807
2-chloro-4H-phenanthrene-1,3-dione
CID 70480508
(2S,8R)-2,8-dimethyl-2,3,4,8,9,10-hexahydrochrysene-1,7-dione
CID 6977247
2,3-dimethoxyphenanthrene-1,4-dione
CID 14003225
3-methyl-5-thiatetracyclo[8.8.0.02,6.011,16]octadeca-1(10),2(6),3,11,13,15,17-heptaen-7-one
CID 102581784
(2-butoxy-3,4-dihydro-2H-chrysen-1-ylidene)methanone
CID 175259121
3-(1,2,4-trioxophenanthren-3-yl)phenanthrene-1,2,4-trione
CID 10343512
methyl 3-oxobenzo[g][1]benzothiole-2-carboxylate
CID 169410093
9-methoxy-11H-benzo[a]fluorene
CID 13401823
4-[(dimethylamino)methyl]-3,4-dihydro-2H-benzo[i][1]benzoxepin-5-one
CID 82247336
(3R)-3-methyl-2,3-dihydro-1H-phenanthren-4-one
CID 14940541

Frequently Asked Questions

What is the IUPAC name of methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate?
The IUPAC name of methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate (CID 24975192) is methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate.
What is the SMILES notation for methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate?
The canonical SMILES for methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate is COS(=O)(=O)C1CCc2c(ccc3ccccc23)C1=O.
What is the InChIKey of methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate?
The InChIKey is YJPGMBOPINEWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-19-20(17,18)14-9-8-12-11-5-3-2-4-10(11)6-7-13(12)15(14)16/h2-7,14H,8-9H2,1H3.
What are the key properties of methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate?
methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate has a molecular weight of 290.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-oxo-3,4-dihydro-2H-phenanthrene-2-sulfonate is sourced from PubChem (CID 24975192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).