2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate

C21H25FO6S3 — CID 164597214

IUPAC2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCS(=O)(=O)CCOCCSc1ccc2oc(=S)c(F)c(CCC)c2c1
InChIInChI=1S/C21H25FO6S3/c1-3-5-16-17-14-15(6-7-18(17)28-21(29)20(16)22)30-11-8-26-9-12-31(24,25)13-10-27-19(23)4-2/h4,6-7,14H,2-3,5,8-13H2,1H3
InChIKeyIZZZZBAKJQSDRW-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.51
Rot. Bonds13

About 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate

2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate (PubChem CID 164597214) has the molecular formula C21H25FO6S3 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate
PubChem CID164597214
Molecular FormulaC21H25FO6S3
Molecular Weight488.62 g/mol
Exact Mass488.08
IUPAC Name2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCS(=O)(=O)CCOCCSc1ccc2oc(=S)c(F)c(CCC)c2c1
InChIInChI=1S/C21H25FO6S3/c1-3-5-16-17-14-15(6-7-18(17)28-21(29)20(16)22)30-11-8-26-9-12-31(24,25)13-10-27-19(23)4-2/h4,6-7,14H,2-3,5,8-13H2,1H3
InChIKeyIZZZZBAKJQSDRW-UHFFFAOYSA-N
XLogP4.51
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-Methoxyphenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145976145
3-(4-fluorobenzenesulfonyl)-2H-chromen-2-one
CID 2135467
2-[3-(Phenoxymethyl)phenyl]sulfonylacetic acid
CID 515136
Sodium 2-[3-(phenoxymethyl)phenyl]sulfonylacetate
CID 44591166
4-(p-Tolylsulfonylmethyl)chromen-2-one
CID 70684138
4-(Benzenesulfonylmethyl)chromen-2-one
CID 70694635
2-[4-[(2-Methylphenyl)methoxy]phenyl]sulfinylacetic acid
CID 172451249
2-[4-[(2-Methylphenyl)methoxy]phenyl]sulfonylacetic acid
CID 172451421
3-(2-fluorobenzenesulfonyl)-2H-chromen-2-one
CID 7246251
3-(4-Fluoro-3-methylphenyl)sulfonylchromen-2-one
CID 7246264
6,8-Difluoro-3-(4-methoxyphenyl)sulfonylchromen-2-one
CID 7246278
6,8-difluoro-3-(4-fluoro-3-methylbenzenesulfonyl)-2H-chromen-2-one
CID 7246281

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate?
The IUPAC name of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate (CID 164597214) is 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate is C=CC(=O)OCCS(=O)(=O)CCOCCSc1ccc2oc(=S)c(F)c(CCC)c2c1.
What is the InChIKey of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate?
The InChIKey is IZZZZBAKJQSDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO6S3/c1-3-5-16-17-14-15(6-7-18(17)28-21(29)20(16)22)30-11-8-26-9-12-31(24,25)13-10-27-19(23)4-2/h4,6-7,14H,2-3,5,8-13H2,1H3.
What are the key properties of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate?
2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate has a molecular weight of 488.62 g/mol, XLogP of 4.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfonyl]ethyl prop-2-enoate is sourced from PubChem (CID 164597214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).