7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate

C25H31FO5S2 — CID 164597221

IUPAC7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc2c(c1)C(C1CCCCC1)=C(F)C(=S)S2(=O)=O
InChIInChI=1S/C25H31FO5S2/c1-2-22(27)31-16-10-5-3-4-9-15-30-19-13-14-21-20(17-19)23(18-11-7-6-8-12-18)24(26)25(32)33(21,28)29/h2,13-14,17-18H,1,3-12,15-16H2
InChIKeyCCCGTFSPWHACAM-UHFFFAOYSA-N
MW494.65 g/mol
LogP6.12
Rot. Bonds11

About 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate

7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate (PubChem CID 164597221) has the molecular formula C25H31FO5S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate.

Molecular Properties

Compound Name7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate
PubChem CID164597221
Molecular FormulaC25H31FO5S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCOc1ccc2c(c1)C(C1CCCCC1)=C(F)C(=S)S2(=O)=O
InChIInChI=1S/C25H31FO5S2/c1-2-22(27)31-16-10-5-3-4-9-15-30-19-13-14-21-20(17-19)23(18-11-7-6-8-12-18)24(26)25(32)33(21,28)29/h2,13-14,17-18H,1,3-12,15-16H2
InChIKeyCCCGTFSPWHACAM-UHFFFAOYSA-N
XLogP6.12
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[3-(2-Fluorophenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145965138
2-[4-[(3-Phenoxyphenyl)methoxy]phenyl]sulfonylacetic acid
CID 145967558
8-Ethoxy-3-(4-ethoxyphenyl)sulfonylchromen-2-one
CID 7245933
6-Methoxy-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7245878
1-(10,10-Dioxophenoxathiin-1-yl)ethyl acetate
CID 10734310
2-[4-[[3-(2-Fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 172469880
6-Methoxy-3-(4-propan-2-ylphenyl)sulfonylchromen-2-one
CID 2134380
3-(2-Fluorophenyl)sulfonyl-6-methoxychromen-2-one
CID 7246257
6,8-Difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7246278
3-(4-Allyloxy-2-tert-butyl-phenyl)sulfanyl-4-hydroxy-6-phenyl-pyran-2-one
CID 54678192
3-[(4-fluorophenyl)sulfonyl]-6-methoxy-2H-chromen-2-one
CID 20864479
6-Fluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7246276

Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate?
The IUPAC name of 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate (CID 164597221) is 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate.
What is the SMILES notation for 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate?
The canonical SMILES for 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate is C=CC(=O)OCCCCCCCOc1ccc2c(c1)C(C1CCCCC1)=C(F)C(=S)S2(=O)=O.
What is the InChIKey of 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate?
The InChIKey is CCCGTFSPWHACAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO5S2/c1-2-22(27)31-16-10-5-3-4-9-15-30-19-13-14-21-20(17-19)23(18-11-7-6-8-12-18)24(26)25(32)33(21,28)29/h2,13-14,17-18H,1,3-12,15-16H2.
What are the key properties of 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate?
7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate has a molecular weight of 494.65 g/mol, XLogP of 6.12, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexyl-3-fluoro-1,1-dioxo-2-sulfanylidenethiochromen-6-yl)oxyheptyl prop-2-enoate is sourced from PubChem (CID 164597221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).