2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol

C23H24O3S — CID 11589005

IUPAC2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol
SMILESC=C(CO)C1=C(S(=O)(=O)c2ccccc2)CCCC/C1=C\c1ccccc1
InChIInChI=1S/C23H24O3S/c1-18(17-24)23-20(16-19-10-4-2-5-11-19)12-8-9-15-22(23)27(25,26)21-13-6-3-7-14-21/h2-7,10-11,13-14,16,24H,1,8-9,12,15,17H2/b20-16+
InChIKeyDABULCZTEKNIGN-CAPFRKAQSA-N
MW380.51 g/mol
LogP4.92
Rot. Bonds5

About 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol

2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol (PubChem CID 11589005) has the molecular formula C23H24O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol
PubChem CID11589005
Molecular FormulaC23H24O3S
Molecular Weight380.51 g/mol
Exact Mass380.14
IUPAC Name2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol
SMILESC=C(CO)C1=C(S(=O)(=O)c2ccccc2)CCCC/C1=C\c1ccccc1
InChIInChI=1S/C23H24O3S/c1-18(17-24)23-20(16-19-10-4-2-5-11-19)12-8-9-15-22(23)27(25,26)21-13-6-3-7-14-21/h2-7,10-11,13-14,16,24H,1,8-9,12,15,17H2/b20-16+
InChIKeyDABULCZTEKNIGN-CAPFRKAQSA-N
XLogP4.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol?
The IUPAC name of 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol (CID 11589005) is 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol?
The canonical SMILES for 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol is C=C(CO)C1=C(S(=O)(=O)c2ccccc2)CCCC/C1=C\c1ccccc1.
What is the InChIKey of 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol?
The InChIKey is DABULCZTEKNIGN-CAPFRKAQSA-N. The full InChI is InChI=1S/C23H24O3S/c1-18(17-24)23-20(16-19-10-4-2-5-11-19)12-8-9-15-22(23)27(25,26)21-13-6-3-7-14-21/h2-7,10-11,13-14,16,24H,1,8-9,12,15,17H2/b20-16+.
What are the key properties of 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol?
2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol has a molecular weight of 380.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7E)-2-(benzenesulfonyl)-7-benzylidenecyclohepten-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 11589005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).