(E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol

C13H17BrO3S — CID 102324015

IUPAC(E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol
SMILESCCCCC(O)/C(Br)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17BrO3S/c1-2-3-9-13(15)12(14)10-18(16,17)11-7-5-4-6-8-11/h4-8,10,13,15H,2-3,9H2,1H3/b12-10+
InChIKeySFYMHPJERFIINW-ZRDIBKRKSA-N
MW333.25 g/mol
LogP3.25
Rot. Bonds6

About (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol

(E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol (PubChem CID 102324015) has the molecular formula C13H17BrO3S and a molecular weight of 333.25 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol
PubChem CID102324015
Molecular FormulaC13H17BrO3S
Molecular Weight333.25 g/mol
Exact Mass332.01
IUPAC Name(E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol
SMILESCCCCC(O)/C(Br)=C\S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H17BrO3S/c1-2-3-9-13(15)12(14)10-18(16,17)11-7-5-4-6-8-11/h4-8,10,13,15H,2-3,9H2,1H3/b12-10+
InChIKeySFYMHPJERFIINW-ZRDIBKRKSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-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 (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol?
The IUPAC name of (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol (CID 102324015) is (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol.
What is the SMILES notation for (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol?
The canonical SMILES for (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol is CCCCC(O)/C(Br)=C\S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol?
The InChIKey is SFYMHPJERFIINW-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H17BrO3S/c1-2-3-9-13(15)12(14)10-18(16,17)11-7-5-4-6-8-11/h4-8,10,13,15H,2-3,9H2,1H3/b12-10+.
What are the key properties of (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol?
(E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol has a molecular weight of 333.25 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)-2-bromohept-1-en-3-ol is sourced from PubChem (CID 102324015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).