1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

C28H48O4S2 — CID 123211705

IUPAC1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESCCC1=CCC(S(=O)(=O)C2CCC(S(=O)(=O)C3CCCCC3)C3CCCCCCCC32)CCC1
InChIInChI=1S/C28H48O4S2/c1-2-22-12-11-15-24(19-18-22)34(31,32)28-21-20-27(33(29,30)23-13-7-6-8-14-23)25-16-9-4-3-5-10-17-26(25)28/h18,23-28H,2-17,19-21H2,1H3
InChIKeyJTFVBGHKUZZCGS-UHFFFAOYSA-N
MW512.82 g/mol
LogP6.94
Rot. Bonds5

About 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene

1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (PubChem CID 123211705) has the molecular formula C28H48O4S2 and a molecular weight of 512.82 g/mol. Its IUPAC name is 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.

Molecular Properties

Compound Name1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
PubChem CID123211705
Molecular FormulaC28H48O4S2
Molecular Weight512.82 g/mol
Exact Mass512.30
IUPAC Name1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
SMILESCCC1=CCC(S(=O)(=O)C2CCC(S(=O)(=O)C3CCCCC3)C3CCCCCCCC32)CCC1
InChIInChI=1S/C28H48O4S2/c1-2-22-12-11-15-24(19-18-22)34(31,32)28-21-20-27(33(29,30)23-13-7-6-8-14-23)25-16-9-4-3-5-10-17-26(25)28/h18,23-28H,2-17,19-21H2,1H3
InChIKeyJTFVBGHKUZZCGS-UHFFFAOYSA-N
XLogP6.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 123187635
12-Cyclohex-2-en-1-ylsulfonyl-15-(8-methylnona-2,7-dien-4-ylsulfonyl)bicyclo[9.4.0]pentadecane
CID 123602682
3-butyl-5-cyclohexyl-3-ethyl-5a,6,7,8,9,9a-hexahydro-2H-1lambda6-benzothiepine 1,1-dioxide
CID 140436861

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The IUPAC name of 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene (CID 123211705) is 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene.
What is the SMILES notation for 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The canonical SMILES for 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is CCC1=CCC(S(=O)(=O)C2CCC(S(=O)(=O)C3CCCCC3)C3CCCCCCCC32)CCC1.
What is the InChIKey of 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
The InChIKey is JTFVBGHKUZZCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4S2/c1-2-22-12-11-15-24(19-18-22)34(31,32)28-21-20-27(33(29,30)23-13-7-6-8-14-23)25-16-9-4-3-5-10-17-26(25)28/h18,23-28H,2-17,19-21H2,1H3.
What are the key properties of 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene?
1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene has a molecular weight of 512.82 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylsulfonyl-4-(4-ethylcyclohept-3-en-1-yl)sulfonyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene is sourced from PubChem (CID 123211705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).