2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid

C27H21F2NO4S2 — CID 10279846

IUPAC2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21
InChIInChI=1S/C27H21F2NO4S2/c28-23-14-18-7-9-20(30-25(18)15-24(23)29)8-5-17-6-10-26-22(13-17)27(35-11-12-36(31,32)33)21-4-2-1-3-19(21)16-34-26/h1-10,13-15,27H,11-12,16H2,(H,31,32,33)/b8-5+
InChIKeyLVBXVUGHTQSTFR-VMPITWQZSA-N
MW525.60 g/mol
LogP6.29
Rot. Bonds6

About 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid

2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid (PubChem CID 10279846) has the molecular formula C27H21F2NO4S2 and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
PubChem CID10279846
Molecular FormulaC27H21F2NO4S2
Molecular Weight525.60 g/mol
Exact Mass525.09
IUPAC Name2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid
SMILESO=S(=O)(O)CCSC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21
InChIInChI=1S/C27H21F2NO4S2/c28-23-14-18-7-9-20(30-25(18)15-24(23)29)8-5-17-6-10-26-22(13-17)27(35-11-12-36(31,32)33)21-4-2-1-3-19(21)16-34-26/h1-10,13-15,27H,11-12,16H2,(H,31,32,33)/b8-5+
InChIKeyLVBXVUGHTQSTFR-VMPITWQZSA-N
XLogP6.29
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.60
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid?
The IUPAC name of 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid (CID 10279846) is 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid?
The canonical SMILES for 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid is O=S(=O)(O)CCSC1c2ccccc2COc2ccc(/C=C/c3ccc4cc(F)c(F)cc4n3)cc21.
What is the InChIKey of 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid?
The InChIKey is LVBXVUGHTQSTFR-VMPITWQZSA-N. The full InChI is InChI=1S/C27H21F2NO4S2/c28-23-14-18-7-9-20(30-25(18)15-24(23)29)8-5-17-6-10-26-22(13-17)27(35-11-12-36(31,32)33)21-4-2-1-3-19(21)16-34-26/h1-10,13-15,27H,11-12,16H2,(H,31,32,33)/b8-5+.
What are the key properties of 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid?
2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid has a molecular weight of 525.60 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]sulfanyl]ethanesulfonic acid is sourced from PubChem (CID 10279846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).