(3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene

C24H26O4S2 — CID 101471600

IUPAC(3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene
SMILESCC(C)=C1CC=C[C@@H]2CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C24H26O4S2/c1-18(2)22-15-9-10-19-16-24(17-23(19)22,29(25,26)20-11-5-3-6-12-20)30(27,28)21-13-7-4-8-14-21/h3-14,19,23H,15-17H2,1-2H3/t19-,23-/m1/s1
InChIKeyXBUZMFXDOASODS-AUSIDOKSSA-N
MW442.60 g/mol
LogP4.95
Rot. Bonds4

About (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene

(3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene (PubChem CID 101471600) has the molecular formula C24H26O4S2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene.

Molecular Properties

Compound Name(3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene
PubChem CID101471600
Molecular FormulaC24H26O4S2
Molecular Weight442.60 g/mol
Exact Mass442.13
IUPAC Name(3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene
SMILESCC(C)=C1CC=C[C@@H]2CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)C[C@@H]12
InChIInChI=1S/C24H26O4S2/c1-18(2)22-15-9-10-19-16-24(17-23(19)22,29(25,26)20-11-5-3-6-12-20)30(27,28)21-13-7-4-8-14-21/h3-14,19,23H,15-17H2,1-2H3/t19-,23-/m1/s1
InChIKeyXBUZMFXDOASODS-AUSIDOKSSA-N
XLogP4.95
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene?
The IUPAC name of (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene (CID 101471600) is (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene.
What is the SMILES notation for (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene?
The canonical SMILES for (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene is CC(C)=C1CC=C[C@@H]2CC(S(=O)(=O)c3ccccc3)(S(=O)(=O)c3ccccc3)C[C@@H]12.
What is the InChIKey of (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene?
The InChIKey is XBUZMFXDOASODS-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H26O4S2/c1-18(2)22-15-9-10-19-16-24(17-23(19)22,29(25,26)20-11-5-3-6-12-20)30(27,28)21-13-7-4-8-14-21/h3-14,19,23H,15-17H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene?
(3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene has a molecular weight of 442.60 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2,2-bis(benzenesulfonyl)-4-propan-2-ylidene-3,3a,5,7a-tetrahydro-1H-indene is sourced from PubChem (CID 101471600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).