2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde

C19H18ClFO3S — CID 18996263

IUPAC2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde
SMILESCOC1(c2cc(F)cc(Sc3ccc(C=O)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H18ClFO3S/c1-23-19(4-6-24-7-5-19)14-8-15(21)10-17(9-14)25-16-3-2-13(12-22)18(20)11-16/h2-3,8-12H,4-7H2,1H3
InChIKeyGKWCTNRDHJCNBF-UHFFFAOYSA-N
MW380.87 g/mol
LogP5.09
Rot. Bonds5

About 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde

2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde (PubChem CID 18996263) has the molecular formula C19H18ClFO3S and a molecular weight of 380.87 g/mol. Its IUPAC name is 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde
PubChem CID18996263
Molecular FormulaC19H18ClFO3S
Molecular Weight380.87 g/mol
Exact Mass380.06
IUPAC Name2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde
SMILESCOC1(c2cc(F)cc(Sc3ccc(C=O)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H18ClFO3S/c1-23-19(4-6-24-7-5-19)14-8-15(21)10-17(9-14)25-16-3-2-13(12-22)18(20)11-16/h2-3,8-12H,4-7H2,1H3
InChIKeyGKWCTNRDHJCNBF-UHFFFAOYSA-N
XLogP5.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.87
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde?
The IUPAC name of 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde (CID 18996263) is 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde.
What is the SMILES notation for 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde?
The canonical SMILES for 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde is COC1(c2cc(F)cc(Sc3ccc(C=O)c(Cl)c3)c2)CCOCC1.
What is the InChIKey of 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde?
The InChIKey is GKWCTNRDHJCNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFO3S/c1-23-19(4-6-24-7-5-19)14-8-15(21)10-17(9-14)25-16-3-2-13(12-22)18(20)11-16/h2-3,8-12H,4-7H2,1H3.
What are the key properties of 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde?
2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde has a molecular weight of 380.87 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzaldehyde is sourced from PubChem (CID 18996263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).