3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

C25H25ClO4S — CID 143053878

IUPAC3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3)cc1)CCCCC2
InChIInChI=1S/C25H25ClO4S/c1-29-24-15-19-5-3-2-4-6-20(19)16-25(24)31(27,28)23-13-11-22(12-14-23)30-17-18-7-9-21(26)10-8-18/h7-16H,2-6,17H2,1H3
InChIKeyHYFJESPFORAUFD-UHFFFAOYSA-N
MW456.99 g/mol
LogP6.03
Rot. Bonds6

About 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene

3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (PubChem CID 143053878) has the molecular formula C25H25ClO4S and a molecular weight of 456.99 g/mol. Its IUPAC name is 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.

Molecular Properties

Compound Name3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
PubChem CID143053878
Molecular FormulaC25H25ClO4S
Molecular Weight456.99 g/mol
Exact Mass456.12
IUPAC Name3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene
SMILESCOc1cc2c(cc1S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3)cc1)CCCCC2
InChIInChI=1S/C25H25ClO4S/c1-29-24-15-19-5-3-2-4-6-20(19)16-25(24)31(27,28)23-13-11-22(12-14-23)30-17-18-7-9-21(26)10-8-18/h7-16H,2-6,17H2,1H3
InChIKeyHYFJESPFORAUFD-UHFFFAOYSA-N
XLogP6.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene with MolForge

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Related Compounds

7-[4-[(4-chlorophenoxy)methyl]phenyl]sulfonyl-6-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 10390402
7-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol;hydrochloride
CID 44529470
[4-[2-(4-chlorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]methanamine
CID 142805303
4-[(4-chlorophenyl)methoxy]-2-methoxyaniline
CID 65126776
(4-phenylmethoxyphenyl) 5-chloro-2-methoxybenzenesulfonate
CID 2282214
1-[4-[[4-(methoxymethyl)phenyl]methoxy]phenyl]sulfonyl-4-methylbenzene
CID 176847126
1-phenylmethoxy-2-[4-[[4-[[4-(2-phenylmethoxyphenyl)sulfonylphenoxy]methyl]phenyl]methoxy]phenyl]sulfonylbenzene
CID 139826912
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
1-[4-[(4-chlorophenyl)methoxy]-2-methoxyphenyl]ethanone
CID 91863947
5,6,7,8-tetrahydronaphthalen-2-yl 4-chlorobenzenesulfonate
CID 110504269
5-chloro-2-methoxy-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzenesulfonamide
CID 113101631
(NE)-N-[6-[(4-chlorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-ylidene]hydroxylamine
CID 10590433

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The IUPAC name of 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene (CID 143053878) is 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene.
What is the SMILES notation for 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The canonical SMILES for 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is COc1cc2c(cc1S(=O)(=O)c1ccc(OCc3ccc(Cl)cc3)cc1)CCCCC2.
What is the InChIKey of 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
The InChIKey is HYFJESPFORAUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO4S/c1-29-24-15-19-5-3-2-4-6-20(19)16-25(24)31(27,28)23-13-11-22(12-14-23)30-17-18-7-9-21(26)10-8-18/h7-16H,2-6,17H2,1H3.
What are the key properties of 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene?
3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene has a molecular weight of 456.99 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chlorophenyl)methoxy]phenyl]sulfonyl-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene is sourced from PubChem (CID 143053878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).