3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid

C22H32O5S — CID 123887353

IUPAC3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(S(=O)(=O)CC2C(C)CCC3C2CCCC3(C)C)c1
InChIInChI=1S/C22H32O5S/c1-14-7-8-20-18(6-5-9-22(20,2)3)19(14)13-28(25,26)17-11-15(21(23)24)10-16(12-17)27-4/h10-12,14,18-20H,5-9,13H2,1-4H3,(H,23,24)
InChIKeyXMCIJUPNSKGEAA-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.66
Rot. Bonds5

About 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid

3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid (PubChem CID 123887353) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid
PubChem CID123887353
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(S(=O)(=O)CC2C(C)CCC3C2CCCC3(C)C)c1
InChIInChI=1S/C22H32O5S/c1-14-7-8-20-18(6-5-9-22(20,2)3)19(14)13-28(25,26)17-11-15(21(23)24)10-16(12-17)27-4/h10-12,14,18-20H,5-9,13H2,1-4H3,(H,23,24)
InChIKeyXMCIJUPNSKGEAA-UHFFFAOYSA-N
XLogP4.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid (CID 123887353) is 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid is COc1cc(C(=O)O)cc(S(=O)(=O)CC2C(C)CCC3C2CCCC3(C)C)c1.
What is the InChIKey of 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid?
The InChIKey is XMCIJUPNSKGEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5S/c1-14-7-8-20-18(6-5-9-22(20,2)3)19(14)13-28(25,26)17-11-15(21(23)24)10-16(12-17)27-4/h10-12,14,18-20H,5-9,13H2,1-4H3,(H,23,24).
What are the key properties of 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid?
3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid has a molecular weight of 408.56 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 123887353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).