7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C22H30BrNO4S — CID 54256851

IUPAC7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2CC(NS(=O)Oc3ccc(Br)cc3)[C@@H](CC=CCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C22H30BrNO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27)28-17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/t15-,18+,19+,20?,29?/m1/s1
InChIKeyRARIQZHHDMWEID-AJLTXVEPSA-N
MW484.46 g/mol
LogP5.25
Rot. Bonds10

About 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 54256851) has the molecular formula C22H30BrNO4S and a molecular weight of 484.46 g/mol. Its IUPAC name is 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID54256851
Molecular FormulaC22H30BrNO4S
Molecular Weight484.46 g/mol
Exact Mass483.11
IUPAC Name7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)[C@H]2CC(NS(=O)Oc3ccc(Br)cc3)[C@@H](CC=CCCCC(=O)O)[C@@H]1C2
InChIInChI=1S/C22H30BrNO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27)28-17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/t15-,18+,19+,20?,29?/m1/s1
InChIKeyRARIQZHHDMWEID-AJLTXVEPSA-N
XLogP5.25
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
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,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 54256851) is 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@H]2CC(NS(=O)Oc3ccc(Br)cc3)[C@@H](CC=CCCCC(=O)O)[C@@H]1C2.
What is the InChIKey of 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is RARIQZHHDMWEID-AJLTXVEPSA-N. The full InChI is InChI=1S/C22H30BrNO4S/c1-22(2)15-13-19(22)18(7-5-3-4-6-8-21(25)26)20(14-15)24-29(27)28-17-11-9-16(23)10-12-17/h3,5,9-12,15,18-20,24H,4,6-8,13-14H2,1-2H3,(H,25,26)/t15-,18+,19+,20?,29?/m1/s1.
What are the key properties of 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 484.46 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,5R)-3-[(4-bromophenoxy)sulfinylamino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54256851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).