CID 160830514

C69H85F5O12S2 — CID 160830514

IUPAC—
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(C(C)=O)c(O)c1.CCC(C)c1ccc(OC2(C)CCCCC2)cc1.O=S(=O)([O-])F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H28F4O4.C18H13S.C17H26O.C14H18O4.FHO3S/c1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2)15-8-10-16(11-9-15)18-17(3)12-6-5-7-13-17;1-5-14(3,4)13(17)18-10-6-7-11(9(2)15)12(16)8-10;1-5(2,3)4/h12-14H,4-11H2,1-3H3;1-13H;8-11,14H,4-7,12-13H2,1-3H3;6-8,16H,5H2,1-4H3;(H,2,3,4)/q;+1;;;/p-1
InChIKeySGSVHGVCSIJFQW-UHFFFAOYSA-M
MW1265.55 g/mol
LogP18.13
Rot. Bonds15

About CID 160830514

CID 160830514 (PubChem CID 160830514) has the molecular formula C69H85F5O12S2 and a molecular weight of 1265.55 g/mol.

Molecular Properties

Compound NameCID 160830514
PubChem CID160830514
Molecular FormulaC69H85F5O12S2
Molecular Weight1265.55 g/mol
Exact Mass1264.54
IUPAC Name—
SMILESCCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(C(C)=O)c(O)c1.CCC(C)c1ccc(OC2(C)CCCCC2)cc1.O=S(=O)([O-])F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H28F4O4.C18H13S.C17H26O.C14H18O4.FHO3S/c1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2)15-8-10-16(11-9-15)18-17(3)12-6-5-7-13-17;1-5-14(3,4)13(17)18-10-6-7-11(9(2)15)12(16)8-10;1-5(2,3)4/h12-14H,4-11H2,1-3H3;1-13H;8-11,14H,4-7,12-13H2,1-3H3;6-8,16H,5H2,1-4H3;(H,2,3,4)/q;+1;;;/p-1
InChIKeySGSVHGVCSIJFQW-UHFFFAOYSA-M
XLogP18.13
TPSA182.63 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.55
LogP ≤ 518.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160830514?
The IUPAC name of CID 160830514 (CID 160830514) is not available.
What is the SMILES notation for CID 160830514?
The canonical SMILES for CID 160830514 is CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CF)C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1ccc(C(C)=O)c(O)c1.CCC(C)c1ccc(OC2(C)CCCCC2)cc1.O=S(=O)([O-])F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of CID 160830514?
The InChIKey is SGSVHGVCSIJFQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28F4O4.C18H13S.C17H26O.C14H18O4.FHO3S/c1-4-17(2,3)15(25)28-19-8-12-5-13(9-19)7-18(6-12,11-19)16(26)27-14(10-21)20(22,23)24;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2)15-8-10-16(11-9-15)18-17(3)12-6-5-7-13-17;1-5-14(3,4)13(17)18-10-6-7-11(9(2)15)12(16)8-10;1-5(2,3)4/h12-14H,4-11H2,1-3H3;1-13H;8-11,14H,4-7,12-13H2,1-3H3;6-8,16H,5H2,1-4H3;(H,2,3,4)/q;+1;;;/p-1.
What are the key properties of CID 160830514?
CID 160830514 has a molecular weight of 1265.55 g/mol, XLogP of 18.13, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160830514 is sourced from PubChem (CID 160830514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).