4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene

C22H19FO3S — CID 141090090

IUPAC4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene
SMILESCOc1ccc(S(=O)(=O)C2c3c(ccc4ccccc34)C=CC2C)cc1F
InChIInChI=1S/C22H19FO3S/c1-14-7-8-16-10-9-15-5-3-4-6-18(15)21(16)22(14)27(24,25)17-11-12-20(26-2)19(23)13-17/h3-14,22H,1-2H3
InChIKeyONOFFPPJDUECSK-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.17
Rot. Bonds3

About 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene

4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene (PubChem CID 141090090) has the molecular formula C22H19FO3S and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene
PubChem CID141090090
Molecular FormulaC22H19FO3S
Molecular Weight382.46 g/mol
Exact Mass382.10
IUPAC Name4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene
SMILESCOc1ccc(S(=O)(=O)C2c3c(ccc4ccccc34)C=CC2C)cc1F
InChIInChI=1S/C22H19FO3S/c1-14-7-8-16-10-9-15-5-3-4-6-18(15)21(16)22(14)27(24,25)17-11-12-20(26-2)19(23)13-17/h3-14,22H,1-2H3
InChIKeyONOFFPPJDUECSK-UHFFFAOYSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-4-methoxybenzenesulfonamide
CID 95367229
3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
CID 82049547
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 55669596
5,6-dimethoxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one
CID 12690611
2-[(3-fluoro-4-methoxyphenyl)methyl]naphthalene
CID 132602819
3-fluoro-4-methoxy-N-[1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 133202669
1-chloro-2,3,5,6-tetrafluoro-4-(3-fluoro-4-methoxyphenyl)sulfonylbenzene
CID 54521867
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
3-fluoro-4-methoxy-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzenesulfonamide
CID 30387494
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
CID 82049845

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene (CID 141090090) is 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene is COc1ccc(S(=O)(=O)C2c3c(ccc4ccccc34)C=CC2C)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene?
The InChIKey is ONOFFPPJDUECSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO3S/c1-14-7-8-16-10-9-15-5-3-4-6-18(15)21(16)22(14)27(24,25)17-11-12-20(26-2)19(23)13-17/h3-14,22H,1-2H3.
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene?
4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene has a molecular weight of 382.46 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)sulfonyl-3-methyl-3,4-dihydrophenanthrene is sourced from PubChem (CID 141090090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).