(8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate

C16H21NO4S — CID 141150419

IUPAC(8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CCC2N=Cc3cc(OC)ccc3C2C1
InChIInChI=1S/C16H21NO4S/c1-3-22(18,19)21-13-5-7-16-15(9-13)14-6-4-12(20-2)8-11(14)10-17-16/h4,6,8,10,13,15-16H,3,5,7,9H2,1-2H3
InChIKeyKKRZBBSIFRNRQR-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.50
Rot. Bonds4

About (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate

(8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate (PubChem CID 141150419) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate
PubChem CID141150419
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC1CCC2N=Cc3cc(OC)ccc3C2C1
InChIInChI=1S/C16H21NO4S/c1-3-22(18,19)21-13-5-7-16-15(9-13)14-6-4-12(20-2)8-11(14)10-17-16/h4,6,8,10,13,15-16H,3,5,7,9H2,1-2H3
InChIKeyKKRZBBSIFRNRQR-UHFFFAOYSA-N
XLogP2.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 123530237
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6-methoxy-2a,3,4,8b-tetrahydro-1H-naphtho[1,2-b]azet-2-one
CID 66350309
6-ethoxy-3-(4-methoxyphenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
CID 78261058
5-amino-3-(cyclopropylmethyl)-4-(2,4-dimethoxyphenyl)-4H-imidazol-2-one
CID 79971673
2-(2,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid
CID 81008806
trans-(1S,2R)-2-(2,4-dimethoxyphenyl)cyclopropan-1-amine
CID 39238725
ethyl 7-(2,4-dimethoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73374269
2-ethylsulfonyl-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79374666
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-sulfonyl chloride
CID 87574652
ethyl 2,2-difluoro-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 142856006
N-(9-methoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)-N-methylethanesulfonamide;hydrochloride
CID 67568383

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate?
The IUPAC name of (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate (CID 141150419) is (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate.
What is the SMILES notation for (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate?
The canonical SMILES for (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate is CCS(=O)(=O)OC1CCC2N=Cc3cc(OC)ccc3C2C1.
What is the InChIKey of (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate?
The InChIKey is KKRZBBSIFRNRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-3-22(18,19)21-13-5-7-16-15(9-13)14-6-4-12(20-2)8-11(14)10-17-16/h4,6,8,10,13,15-16H,3,5,7,9H2,1-2H3.
What are the key properties of (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate?
(8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate has a molecular weight of 323.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl) ethanesulfonate is sourced from PubChem (CID 141150419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).