9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate

C27H37FO5S2 — CID 57156703

IUPAC9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate
SMILESCOc1ccc2c(c1)OCC(SC)(c1ccc(F)cc1)C2CCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C27H37FO5S2/c1-31-23-16-17-24-25(11-9-7-5-4-6-8-10-18-33-35(3,29)30)27(34-2,20-32-26(24)19-23)21-12-14-22(28)15-13-21/h12-17,19,25H,4-11,18,20H2,1-3H3
InChIKeyFWCMCVYLAVLANU-UHFFFAOYSA-N
MW524.72 g/mol
LogP6.67
Rot. Bonds14

About 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate

9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate (PubChem CID 57156703) has the molecular formula C27H37FO5S2 and a molecular weight of 524.72 g/mol. Its IUPAC name is 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate.

Molecular Properties

Compound Name9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate
PubChem CID57156703
Molecular FormulaC27H37FO5S2
Molecular Weight524.72 g/mol
Exact Mass524.21
IUPAC Name9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate
SMILESCOc1ccc2c(c1)OCC(SC)(c1ccc(F)cc1)C2CCCCCCCCCOS(C)(=O)=O
InChIInChI=1S/C27H37FO5S2/c1-31-23-16-17-24-25(11-9-7-5-4-6-8-10-18-33-35(3,29)30)27(34-2,20-32-26(24)19-23)21-12-14-22(28)15-13-21/h12-17,19,25H,4-11,18,20H2,1-3H3
InChIKeyFWCMCVYLAVLANU-UHFFFAOYSA-N
XLogP6.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.72
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate?
The IUPAC name of 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate (CID 57156703) is 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate.
What is the SMILES notation for 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate?
The canonical SMILES for 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate is COc1ccc2c(c1)OCC(SC)(c1ccc(F)cc1)C2CCCCCCCCCOS(C)(=O)=O.
What is the InChIKey of 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate?
The InChIKey is FWCMCVYLAVLANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO5S2/c1-31-23-16-17-24-25(11-9-7-5-4-6-8-10-18-33-35(3,29)30)27(34-2,20-32-26(24)19-23)21-12-14-22(28)15-13-21/h12-17,19,25H,4-11,18,20H2,1-3H3.
What are the key properties of 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate?
9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate has a molecular weight of 524.72 g/mol, XLogP of 6.67, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-fluorophenyl)-7-methoxy-3-methylsulfanyl-2,4-dihydrochromen-4-yl]nonyl methanesulfonate is sourced from PubChem (CID 57156703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).