disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane

C34H48Na2O8S — CID 158243902

IUPACdisodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane
SMILESO=C([O-])CCCCCCCCC(=O)c1ccccc1O.O=C([O-])CCCCCCCCCCC(=O)c1ccccc1O.S.[Na+].[Na+]
InChIInChI=1S/C18H26O4.C16H22O4.2Na.H2S/c19-16(15-11-9-10-13-17(15)20)12-7-5-3-1-2-4-6-8-14-18(21)22;17-14(13-9-7-8-11-15(13)18)10-5-3-1-2-4-6-12-16(19)20;;;/h9-11,13,20H,1-8,12,14H2,(H,21,22);7-9,11,18H,1-6,10,12H2,(H,19,20);;;1H2/q;;2*+1;/p-2
InChIKeyPSRGTFHBCGPEGT-UHFFFAOYSA-L
MW662.80 g/mol
LogP-0.21
Rot. Bonds22

About disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane

disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane (PubChem CID 158243902) has the molecular formula C34H48Na2O8S and a molecular weight of 662.80 g/mol. Its IUPAC name is disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane.

Molecular Properties

Compound Namedisodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane
PubChem CID158243902
Molecular FormulaC34H48Na2O8S
Molecular Weight662.80 g/mol
Exact Mass662.29
IUPAC Namedisodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane
SMILESO=C([O-])CCCCCCCCC(=O)c1ccccc1O.O=C([O-])CCCCCCCCCCC(=O)c1ccccc1O.S.[Na+].[Na+]
InChIInChI=1S/C18H26O4.C16H22O4.2Na.H2S/c19-16(15-11-9-10-13-17(15)20)12-7-5-3-1-2-4-6-8-14-18(21)22;17-14(13-9-7-8-11-15(13)18)10-5-3-1-2-4-6-12-16(19)20;;;/h9-11,13,20H,1-8,12,14H2,(H,21,22);7-9,11,18H,1-6,10,12H2,(H,19,20);;;1H2/q;;2*+1;/p-2
InChIKeyPSRGTFHBCGPEGT-UHFFFAOYSA-L
XLogP-0.21
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.80
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 3624355
10-[(2-hydroxybenzoyl)amino]decanoate
CID 145137506
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CID 171775960
azanium 8-[(2-hydroxybenzoyl)amino]octanoate
CID 171364107
sodium 6-[[(2-hydroxyphenyl)-phenylmethylidene]amino]hexanoate
CID 135770205
1-(2-hydroxy-3-octanoylphenyl)octan-1-one
CID 23530125
(Z)-1-(2-hydroxyphenyl)octadec-9-en-1-one
CID 174651259
N-[5-(2-hydroxyphenyl)-5-oxopentyl]acetamide
CID 70466326
disodium;undecanedioate
CID 15107599
1-(2-hydroxyphenyl)-6-methylhept-5-en-1-one
CID 134961590
sodium 4-[[(2-fluorophenyl)-(2-hydroxyphenyl)methylidene]amino]butanoate
CID 135624088
tridecanedioate
CID 6994474

Frequently Asked Questions

What is the IUPAC name of disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane?
The IUPAC name of disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane (CID 158243902) is disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane.
What is the SMILES notation for disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane?
The canonical SMILES for disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane is O=C([O-])CCCCCCCCC(=O)c1ccccc1O.O=C([O-])CCCCCCCCCCC(=O)c1ccccc1O.S.[Na+].[Na+].
What is the InChIKey of disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane?
The InChIKey is PSRGTFHBCGPEGT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H26O4.C16H22O4.2Na.H2S/c19-16(15-11-9-10-13-17(15)20)12-7-5-3-1-2-4-6-8-14-18(21)22;17-14(13-9-7-8-11-15(13)18)10-5-3-1-2-4-6-12-16(19)20;;;/h9-11,13,20H,1-8,12,14H2,(H,21,22);7-9,11,18H,1-6,10,12H2,(H,19,20);;;1H2/q;;2*+1;/p-2.
What are the key properties of disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane?
disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane has a molecular weight of 662.80 g/mol, XLogP of -0.21, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane is sourced from PubChem (CID 158243902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).