carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane

C24H25F4NO5S2 — CID 164970285

IUPACcarbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane
SMILESCC1(C)C(=O)N(c2ccccc2F)c2c(F)cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cc21.O=C(F)F.S
InChIInChI=1S/C23H23F2NO4S.CF2O.H2S/c1-22(2)15-10-14(19(27)12-23(3)8-9-31(29,30)13-23)11-17(25)20(15)26(21(22)28)18-7-5-4-6-16(18)24;2-1(3)4;/h4-7,10-11H,8-9,12-13H2,1-3H3;;1H2/t23-;;/m1../s1
InChIKeyDAJVRBWIEUDSFA-MQWQBNKOSA-N
MW547.59 g/mol
LogP5.48
Rot. Bonds4

About carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane

carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane (PubChem CID 164970285) has the molecular formula C24H25F4NO5S2 and a molecular weight of 547.59 g/mol. Its IUPAC name is carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane.

Molecular Properties

Compound Namecarbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane
PubChem CID164970285
Molecular FormulaC24H25F4NO5S2
Molecular Weight547.59 g/mol
Exact Mass547.11
IUPAC Namecarbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane
SMILESCC1(C)C(=O)N(c2ccccc2F)c2c(F)cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cc21.O=C(F)F.S
InChIInChI=1S/C23H23F2NO4S.CF2O.H2S/c1-22(2)15-10-14(19(27)12-23(3)8-9-31(29,30)13-23)11-17(25)20(15)26(21(22)28)18-7-5-4-6-16(18)24;2-1(3)4;/h4-7,10-11H,8-9,12-13H2,1-3H3;;1H2/t23-;;/m1../s1
InChIKeyDAJVRBWIEUDSFA-MQWQBNKOSA-N
XLogP5.48
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
CID 164950655
carbonyl difluoride;5'-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1'-phenylspiro[cyclopentane-1,3'-indole]-2'-one
CID 165052573
1-[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 165028398
3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indol-2-one
CID 164966938
2-(4-methyl-1,1-dioxothian-4-yl)-1-(2'-methylidene-1'-phenylspiro[cyclopropane-1,3'-indole]-5'-yl)ethanone
CID 165038040
1-[2-(2,2-difluoroethoxy)-5-methyl-4-pyridinyl]-3,3-dimethyl-5-[2-(4-methyl-1,1-dioxothian-4-yl)acetyl]indol-2-one
CID 164969712
1-(2-ethoxy-5-fluoro-4-pyridinyl)-6-fluoro-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
CID 165108403
1-[2-(2,2-difluoroethoxy)pyrimidin-4-yl]-3,3-dimethyl-5-[2-(3-methyl-1,1-dioxothietan-3-yl)acetyl]indol-2-one
CID 165028839
1-(3-cyclopropylphenyl)-3,3-dimethyl-5-[3-(4-methyl-1,1-dioxothian-4-yl)propanoyl]indol-2-one
CID 164971054
1-[3-(2-chlorophenyl)-1-(1,3-thiazol-4-yl)indazol-6-yl]-2-(3-methyl-1,1-dioxothiolan-3-yl)ethanone
CID 147054559
2-[4-(2-fluorophenyl)-1,1-dioxothian-4-yl]acetic acid
CID 171318653
4-chloro-3-[1-(4-fluorophenyl)-6-[2-(3-methyl-1,1-dioxothiolan-3-yl)acetyl]indazol-3-yl]benzamide
CID 159628974

Frequently Asked Questions

What is the IUPAC name of carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane?
The IUPAC name of carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane (CID 164970285) is carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane.
What is the SMILES notation for carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane?
The canonical SMILES for carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane is CC1(C)C(=O)N(c2ccccc2F)c2c(F)cc(C(=O)C[C@@]3(C)CCS(=O)(=O)C3)cc21.O=C(F)F.S.
What is the InChIKey of carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane?
The InChIKey is DAJVRBWIEUDSFA-MQWQBNKOSA-N. The full InChI is InChI=1S/C23H23F2NO4S.CF2O.H2S/c1-22(2)15-10-14(19(27)12-23(3)8-9-31(29,30)13-23)11-17(25)20(15)26(21(22)28)18-7-5-4-6-16(18)24;2-1(3)4;/h4-7,10-11H,8-9,12-13H2,1-3H3;;1H2/t23-;;/m1../s1.
What are the key properties of carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane?
carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane has a molecular weight of 547.59 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonyl difluoride;7-fluoro-1-(2-fluorophenyl)-3,3-dimethyl-5-[2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetyl]indol-2-one;sulfane is sourced from PubChem (CID 164970285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).