sodium methyl 7-sulfenatoheptanoate

C8H15NaO3S — CID 142134897

IUPACsodium methyl 7-sulfenatoheptanoate
SMILESCOC(=O)CCCCCCS[O-].[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-11-8(9)6-4-2-3-5-7-12-10;/h10H,2-7H2,1H3;/q;+1/p-1
InChIKeyKKCRBPKTJXBOFQ-UHFFFAOYSA-M
MW214.26 g/mol
LogP-1.02
Rot. Bonds7

About sodium methyl 7-sulfenatoheptanoate

sodium methyl 7-sulfenatoheptanoate (PubChem CID 142134897) has the molecular formula C8H15NaO3S and a molecular weight of 214.26 g/mol. Its IUPAC name is sodium methyl 7-sulfenatoheptanoate.

Molecular Properties

Compound Namesodium methyl 7-sulfenatoheptanoate
PubChem CID142134897
Molecular FormulaC8H15NaO3S
Molecular Weight214.26 g/mol
Exact Mass214.06
IUPAC Namesodium methyl 7-sulfenatoheptanoate
SMILESCOC(=O)CCCCCCS[O-].[Na+]
InChIInChI=1S/C8H16O3S.Na/c1-11-8(9)6-4-2-3-5-7-12-10;/h10H,2-7H2,1H3;/q;+1/p-1
InChIKeyKKCRBPKTJXBOFQ-UHFFFAOYSA-M
XLogP-1.02
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-1.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl 6,7-dioxododecanedioate
CID 71343651
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
dimethyl 9-oxooctadecanedioate
CID 544455
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
dimethyl hexanedioate;molecular hydrogen
CID 173272620
barium(2+);bis(18-methoxy-18-oxooctadecanoate)
CID 176892597

Frequently Asked Questions

What is the IUPAC name of sodium methyl 7-sulfenatoheptanoate?
The IUPAC name of sodium methyl 7-sulfenatoheptanoate (CID 142134897) is sodium methyl 7-sulfenatoheptanoate.
What is the SMILES notation for sodium methyl 7-sulfenatoheptanoate?
The canonical SMILES for sodium methyl 7-sulfenatoheptanoate is COC(=O)CCCCCCS[O-].[Na+].
What is the InChIKey of sodium methyl 7-sulfenatoheptanoate?
The InChIKey is KKCRBPKTJXBOFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16O3S.Na/c1-11-8(9)6-4-2-3-5-7-12-10;/h10H,2-7H2,1H3;/q;+1/p-1.
What are the key properties of sodium methyl 7-sulfenatoheptanoate?
sodium methyl 7-sulfenatoheptanoate has a molecular weight of 214.26 g/mol, XLogP of -1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methyl 7-sulfenatoheptanoate is sourced from PubChem (CID 142134897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).