CID 174756549

C9H2F17O4S- — CID 174756549

IUPAC—
SMILESO=S([O-])F.OC(F)(C(F)=C(F)F)C(F)(F)C(F)(C(F)(F)F)C(O)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F16O2.FHO2S/c10-1(2(11)12)3(13,26)5(15,16)4(14,8(20,21)22)7(19,27)6(17,18)9(23,24)25;1-4(2)3/h26-27H;(H,2,3)/p-1
InChIKeyOHQPMGYGTXKDHN-UHFFFAOYSA-M
MW529.14 g/mol
LogP4.23
Rot. Bonds5

About CID 174756549

CID 174756549 (PubChem CID 174756549) has the molecular formula C9H2F17O4S- and a molecular weight of 529.14 g/mol.

Molecular Properties

Compound NameCID 174756549
PubChem CID174756549
Molecular FormulaC9H2F17O4S-
Molecular Weight529.14 g/mol
Exact Mass528.94
IUPAC Name—
SMILESO=S([O-])F.OC(F)(C(F)=C(F)F)C(F)(F)C(F)(C(F)(F)F)C(O)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H2F16O2.FHO2S/c10-1(2(11)12)3(13,26)5(15,16)4(14,8(20,21)22)7(19,27)6(17,18)9(23,24)25;1-4(2)3/h26-27H;(H,2,3)/p-1
InChIKeyOHQPMGYGTXKDHN-UHFFFAOYSA-M
XLogP4.23
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.14
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174637308
CID 174637308
2,2,3,4,5,5,6,7,8,8-decafluoro-3,6-dihydroxy-4-(trifluoromethyl)oct-7-enoic acid
CID 174334537
1,1,2,3,3-pentafluoroprop-2-ene-1-sulfinate
CID 174654581
3,3,5,6,6-pentafluoro-2,4,4-trimethylhex-5-ene-2-sulfinate
CID 89197566
1,1,2,4,4,5,5,5-octafluoro-3,3-bis(trifluoromethyl)pent-1-ene
CID 98117232
1,1,2,3,3,4,4,5,5,5-decafluoropent-1-ene;dihydrate
CID 139608619
1,1,1,2,2,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononan-3-ol
CID 87401699
2,2,3,4,4,5,5,5-octafluoro-3-(trifluoromethyl)pentanoyl fluoride
CID 90092935
2-(difluoromethylidene)-1,1,3,4,5,5,5-heptafluoro-4-(trifluoromethyl)pentane-1,3-diol
CID 174793039
zinc bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfinate)
CID 135315333
1,1,2,2,3,3,3-heptafluoropropane-1-sulfinic acid
CID 22186452
1,1,1,2,2,3,3-heptafluoro-3-(1,1,2,3,3-pentafluoroprop-2-enoxy)propane
CID 86252912

Frequently Asked Questions

What is the IUPAC name of CID 174756549?
The IUPAC name of CID 174756549 (CID 174756549) is not available.
What is the SMILES notation for CID 174756549?
The canonical SMILES for CID 174756549 is O=S([O-])F.OC(F)(C(F)=C(F)F)C(F)(F)C(F)(C(F)(F)F)C(O)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of CID 174756549?
The InChIKey is OHQPMGYGTXKDHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H2F16O2.FHO2S/c10-1(2(11)12)3(13,26)5(15,16)4(14,8(20,21)22)7(19,27)6(17,18)9(23,24)25;1-4(2)3/h26-27H;(H,2,3)/p-1.
What are the key properties of CID 174756549?
CID 174756549 has a molecular weight of 529.14 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174756549 is sourced from PubChem (CID 174756549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).