7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C22H30O4S — CID 54391607

IUPAC7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O4S/c23-22(24)11-7-2-1-6-10-20-17-12-13-18(16-17)21(20)14-15-27(25,26)19-8-4-3-5-9-19/h1,3-6,8-9,17-18,20-21H,2,7,10-16H2,(H,23,24)/t17-,18+,20-,21+/m0/s1
InChIKeyVHAIYNUVDYULHV-IZZBFERCSA-N
MW390.55 g/mol
LogP4.71
Rot. Bonds10

About 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 54391607) has the molecular formula C22H30O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID54391607
Molecular FormulaC22H30O4S
Molecular Weight390.55 g/mol
Exact Mass390.19
IUPAC Name7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30O4S/c23-22(24)11-7-2-1-6-10-20-17-12-13-18(16-17)21(20)14-15-27(25,26)19-8-4-3-5-9-19/h1,3-6,8-9,17-18,20-21H,2,7,10-16H2,(H,23,24)/t17-,18+,20-,21+/m0/s1
InChIKeyVHAIYNUVDYULHV-IZZBFERCSA-N
XLogP4.71
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 54391607) is 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1[C@H]2CC[C@H](C2)[C@H]1CCS(=O)(=O)c1ccccc1.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is VHAIYNUVDYULHV-IZZBFERCSA-N. The full InChI is InChI=1S/C22H30O4S/c23-22(24)11-7-2-1-6-10-20-17-12-13-18(16-17)21(20)14-15-27(25,26)19-8-4-3-5-9-19/h1,3-6,8-9,17-18,20-21H,2,7,10-16H2,(H,23,24)/t17-,18+,20-,21+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 390.55 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R,4R)-3-[2-(benzenesulfonyl)ethyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54391607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).