CID 157203442

C65H56B5ClF4NaO14S4 — CID 157203442

IUPAC—
SMILESC.O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].[B][B]B([B])[B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C14H12F2O7S.CH4.B5.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*15-14(16,24-23-22-19)13(18)21-8-7-20-12-6-2-3-9-10(12)4-1-5-11(9)17;;1-4-5(2)3;;/h2*1-15H;2*1-6,17,19H,7-8H2;1H4;;1H;/q2*+1;;;;;;+1/p-3
InChIKeyKIRMTXVDADOPCD-UHFFFAOYSA-K
MW1377.91 g/mol
LogP6.17
Rot. Bonds23

About CID 157203442

CID 157203442 (PubChem CID 157203442) has the molecular formula C65H56B5ClF4NaO14S4 and a molecular weight of 1377.91 g/mol.

Molecular Properties

Compound NameCID 157203442
PubChem CID157203442
Molecular FormulaC65H56B5ClF4NaO14S4
Molecular Weight1377.91 g/mol
Exact Mass1377.25
IUPAC Name—
SMILESC.O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].[B][B]B([B])[B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.2C14H12F2O7S.CH4.B5.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*15-14(16,24-23-22-19)13(18)21-8-7-20-12-6-2-3-9-10(12)4-1-5-11(9)17;;1-4-5(2)3;;/h2*1-15H;2*1-6,17,19H,7-8H2;1H4;;1H;/q2*+1;;;;;;+1/p-3
InChIKeyKIRMTXVDADOPCD-UHFFFAOYSA-K
XLogP6.17
TPSA194.56 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.91
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[1,1-Difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethyl]sulfonyl-(triphenyl-lambda4-sulfanyl)oxidanium
CID 91560774
1-(5-Hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 91560775
2-(5-Hydroxynaphthalen-1-yl)oxyethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;triphenylsulfanium
CID 157527312
2-(2-Bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1,1-difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
CID 158067468
Ethane;(5-hydroxynaphthalen-1-yl)oxymethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;methane;triphenylsulfanium
CID 159860521
1,1-Difluoro-2-(3-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-(6-hydroxyhexoxy)-2-oxoethanesulfonate;1,1-difluoro-2-[2-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate;tetrakis(triphenylsulfanium)
CID 160512231
2-(2-Naphthalen-2-yloxyethoxy)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-yloxyethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;2-(2-naphthalen-2-ylsulfanylethylsulfanyl)ethyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 160658431
1,1-Difluoro-2-[1-(5-hydroxynaphthalen-1-yl)oxyethoxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 161921509
1-(5-Hydroxynaphthalen-1-yl)oxyethoxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 159902984

Frequently Asked Questions

What is the IUPAC name of CID 157203442?
The IUPAC name of CID 157203442 (CID 157203442) is not available.
What is the SMILES notation for CID 157203442?
The canonical SMILES for CID 157203442 is C.O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].O=C(OCCOc1cccc2c(O)cccc12)C(F)(F)SOO[O-].[B][B]B([B])[B].[Cl-].[Na+].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 157203442?
The InChIKey is KIRMTXVDADOPCD-UHFFFAOYSA-K. The full InChI is InChI=1S/2C18H15S.2C14H12F2O7S.CH4.B5.ClH.Na/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*15-14(16,24-23-22-19)13(18)21-8-7-20-12-6-2-3-9-10(12)4-1-5-11(9)17;;1-4-5(2)3;;/h2*1-15H;2*1-6,17,19H,7-8H2;1H4;;1H;/q2*+1;;;;;;+1/p-3.
What are the key properties of CID 157203442?
CID 157203442 has a molecular weight of 1377.91 g/mol, XLogP of 6.17, 23 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157203442 is sourced from PubChem (CID 157203442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).