1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane

C27H32O3S — CID 70161219

IUPAC1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane
SMILESCOc1ccc(/C(C)=C\CS(=O)(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32O3S/c1-19(10-11-31(28,29)24-6-4-3-5-7-24)23-8-9-26(30-2)25(15-23)27-16-20-12-21(17-27)14-22(13-20)18-27/h3-10,15,20-22H,11-14,16-18H2,1-2H3/b19-10-
InChIKeyAGTOGCQDJAFIAK-GRSHGNNSSA-N
MW436.62 g/mol
LogP6.04
Rot. Bonds6

About 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane

1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane (PubChem CID 70161219) has the molecular formula C27H32O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane.

Molecular Properties

Compound Name1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane
PubChem CID70161219
Molecular FormulaC27H32O3S
Molecular Weight436.62 g/mol
Exact Mass436.21
IUPAC Name1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane
SMILESCOc1ccc(/C(C)=C\CS(=O)(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H32O3S/c1-19(10-11-31(28,29)24-6-4-3-5-7-24)23-8-9-26(30-2)25(15-23)27-16-20-12-21(17-27)14-22(13-20)18-27/h3-10,15,20-22H,11-14,16-18H2,1-2H3/b19-10-
InChIKeyAGTOGCQDJAFIAK-GRSHGNNSSA-N
XLogP6.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane?
The IUPAC name of 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane (CID 70161219) is 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane.
What is the SMILES notation for 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane?
The canonical SMILES for 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane is COc1ccc(/C(C)=C\CS(=O)(=O)c2ccccc2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane?
The InChIKey is AGTOGCQDJAFIAK-GRSHGNNSSA-N. The full InChI is InChI=1S/C27H32O3S/c1-19(10-11-31(28,29)24-6-4-3-5-7-24)23-8-9-26(30-2)25(15-23)27-16-20-12-21(17-27)14-22(13-20)18-27/h3-10,15,20-22H,11-14,16-18H2,1-2H3/b19-10-.
What are the key properties of 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane?
1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane has a molecular weight of 436.62 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(Z)-4-(benzenesulfonyl)but-2-en-2-yl]-2-methoxyphenyl]adamantane is sourced from PubChem (CID 70161219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).