[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate

C30H25F6NO8S3 — CID 15871363

IUPAC[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2cc(OS(=O)(=O)C(F)(F)F)ccc12)C(F)(F)F
InChIInChI=1S/C30H25F6NO8S3/c31-29(32,33)47(38,39)44-20-8-10-22-24(16-20)43-27(18-4-6-19(7-5-18)42-15-14-37-12-2-1-3-13-37)26-23-11-9-21(17-25(23)46-28(22)26)45-48(40,41)30(34,35)36/h4-11,16-17,27H,1-3,12-15H2
InChIKeyMXXMEMOOCHWSPD-UHFFFAOYSA-N
MW737.72 g/mol
LogP7.37
Rot. Bonds9

About [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate

[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate (PubChem CID 15871363) has the molecular formula C30H25F6NO8S3 and a molecular weight of 737.72 g/mol. Its IUPAC name is [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate
PubChem CID15871363
Molecular FormulaC30H25F6NO8S3
Molecular Weight737.72 g/mol
Exact Mass737.06
IUPAC Name[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2cc(OS(=O)(=O)C(F)(F)F)ccc12)C(F)(F)F
InChIInChI=1S/C30H25F6NO8S3/c31-29(32,33)47(38,39)44-20-8-10-22-24(16-20)43-27(18-4-6-19(7-5-18)42-15-14-37-12-2-1-3-13-37)26-23-11-9-21(17-25(23)46-28(22)26)45-48(40,41)30(34,35)36/h4-11,16-17,27H,1-3,12-15H2
InChIKeyMXXMEMOOCHWSPD-UHFFFAOYSA-N
XLogP7.37
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.72
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(6H-[1]benzothiolo[3,2-c]chromen-6-yl)phenoxy]ethyl]piperidine
CID 10765621
[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
CID 19362922
[2-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
CID 19362909
tert-butyl-[[2-[tert-butyl(dimethyl)silyl]oxy-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-8-yl]oxy]-dimethylsilane
CID 19595113
[4-[3-[4-(2-piperidin-1-ylethoxy)benzoyl]-6-[4-(trifluoromethyl)phenyl]sulfonyloxy-1-benzothiophen-2-yl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155549933
2-[4-(2-piperidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 150942360
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethyl)-2H-chromen-7-ol
CID 10141600
1-[2-[4-[[6-phenylmethoxy-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidine
CID 59751435
8-methylsulfanyl-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol
CID 59804100
8,10-difluoro-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol;hydrochloride
CID 67004744
[3-[4-(2-piperidin-1-ylethoxy)phenoxy]-2-[4-(trifluoromethylsulfonyl)phenyl]-1-benzothiophen-6-yl] 2,2,2-trifluoroacetate
CID 87680236
8-(dimethylaminosulfanyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5H-naphtho[1,2-c]chromen-2-ol
CID 143084999

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate (CID 15871363) is [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)c1c-2sc2cc(OS(=O)(=O)C(F)(F)F)ccc12)C(F)(F)F.
What is the InChIKey of [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate?
The InChIKey is MXXMEMOOCHWSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F6NO8S3/c31-29(32,33)47(38,39)44-20-8-10-22-24(16-20)43-27(18-4-6-19(7-5-18)42-15-14-37-12-2-1-3-13-37)26-23-11-9-21(17-25(23)46-28(22)26)45-48(40,41)30(34,35)36/h4-11,16-17,27H,1-3,12-15H2.
What are the key properties of [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate?
[6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate has a molecular weight of 737.72 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2-piperidin-1-ylethoxy)phenyl]-9-(trifluoromethylsulfonyloxy)-6H-[1]benzothiolo[3,2-c]chromen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 15871363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).