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

C21H28O4S — CID 54029256

IUPAC7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-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]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O4S/c22-21(23)11-7-2-1-6-10-19-16-12-13-17(14-16)20(19)15-26(24,25)18-8-4-3-5-9-18/h1,3-6,8-9,16-17,19-20H,2,7,10-15H2,(H,22,23)/t16-,17+,19-,20+/m0/s1
InChIKeyLEKHKQBCCARRRW-KVPLUYHFSA-N
MW376.52 g/mol
LogP4.32
Rot. Bonds9

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

7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 54029256) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is 7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID54029256
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-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]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28O4S/c22-21(23)11-7-2-1-6-10-19-16-12-13-17(14-16)20(19)15-26(24,25)18-8-4-3-5-9-18/h1,3-6,8-9,16-17,19-20H,2,7,10-15H2,(H,22,23)/t16-,17+,19-,20+/m0/s1
InChIKeyLEKHKQBCCARRRW-KVPLUYHFSA-N
XLogP4.32
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 54.32
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-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 54029256) is 7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-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]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is LEKHKQBCCARRRW-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H28O4S/c22-21(23)11-7-2-1-6-10-19-16-12-13-17(14-16)20(19)15-26(24,25)18-8-4-3-5-9-18/h1,3-6,8-9,16-17,19-20H,2,7,10-15H2,(H,22,23)/t16-,17+,19-,20+/m0/s1.
What are the key properties of 7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,3R,4R)-3-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 376.52 g/mol, XLogP of 4.32, 9 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-(benzenesulfonylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54029256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).