4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid

C33H40O6S2 — CID 155275641

IUPAC4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CC4CCC3C4)cc(C3CC4CC[C@H]3C4)cc2C2C[C@@H]3CCC2C3)cc1
InChIInChI=1S/C33H40O6S2/c34-40(35,36)27-9-7-26(8-10-27)39-41(37,38)33-31(29-15-20-2-5-23(29)12-20)17-25(28-14-19-1-4-22(28)11-19)18-32(33)30-16-21-3-6-24(30)13-21/h7-10,17-24,28-30H,1-6,11-16H2,(H,34,35,36)/t19?,20-,21?,22+,23?,24?,28?,29?,30?/m1/s1
InChIKeyNHWLPNRCXMMELS-WDLKWFBJSA-N
MW596.81 g/mol
LogP7.41
Rot. Bonds7

About 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid

4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid (PubChem CID 155275641) has the molecular formula C33H40O6S2 and a molecular weight of 596.81 g/mol. Its IUPAC name is 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid
PubChem CID155275641
Molecular FormulaC33H40O6S2
Molecular Weight596.81 g/mol
Exact Mass596.23
IUPAC Name4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CC4CCC3C4)cc(C3CC4CC[C@H]3C4)cc2C2C[C@@H]3CCC2C3)cc1
InChIInChI=1S/C33H40O6S2/c34-40(35,36)27-9-7-26(8-10-27)39-41(37,38)33-31(29-15-20-2-5-23(29)12-20)17-25(28-14-19-1-4-22(28)11-19)18-32(33)30-16-21-3-6-24(30)13-21/h7-10,17-24,28-30H,1-6,11-16H2,(H,34,35,36)/t19?,20-,21?,22+,23?,24?,28?,29?,30?/m1/s1
InChIKeyNHWLPNRCXMMELS-WDLKWFBJSA-N
XLogP7.41
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid?
The IUPAC name of 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid (CID 155275641) is 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid.
What is the SMILES notation for 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid?
The canonical SMILES for 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid is O=S(=O)(O)c1ccc(OS(=O)(=O)c2c(C3CC4CCC3C4)cc(C3CC4CC[C@H]3C4)cc2C2C[C@@H]3CCC2C3)cc1.
What is the InChIKey of 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid?
The InChIKey is NHWLPNRCXMMELS-WDLKWFBJSA-N. The full InChI is InChI=1S/C33H40O6S2/c34-40(35,36)27-9-7-26(8-10-27)39-41(37,38)33-31(29-15-20-2-5-23(29)12-20)17-25(28-14-19-1-4-22(28)11-19)18-32(33)30-16-21-3-6-24(30)13-21/h7-10,17-24,28-30H,1-6,11-16H2,(H,34,35,36)/t19?,20-,21?,22+,23?,24?,28?,29?,30?/m1/s1.
What are the key properties of 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid?
4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid has a molecular weight of 596.81 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-2-bicyclo[2.2.1]heptanyl]-2-(2-bicyclo[2.2.1]heptanyl)-6-[(4R)-2-bicyclo[2.2.1]heptanyl]phenyl]sulfonyloxybenzenesulfonic acid is sourced from PubChem (CID 155275641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).