CID 172702360

C14H26KO7S — CID 172702360

IUPAC—
SMILESCC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S(=O)(=O)O.[K]
InChIInChI=1S/C14H26O7S.K/c1-10(2)5-7-20-13(15)9-12(22(17,18)19)14(16)21-8-6-11(3)4;/h10-12H,5-9H2,1-4H3,(H,17,18,19);
InChIKeyDDBCOXUKEDFEMM-UHFFFAOYSA-N
MW377.52 g/mol
LogP1.43
Rot. Bonds10

About CID 172702360

CID 172702360 (PubChem CID 172702360) has the molecular formula C14H26KO7S and a molecular weight of 377.52 g/mol.

Molecular Properties

Compound NameCID 172702360
PubChem CID172702360
Molecular FormulaC14H26KO7S
Molecular Weight377.52 g/mol
Exact Mass377.10
IUPAC Name—
SMILESCC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S(=O)(=O)O.[K]
InChIInChI=1S/C14H26O7S.K/c1-10(2)5-7-20-13(15)9-12(22(17,18)19)14(16)21-8-6-11(3)4;/h10-12H,5-9H2,1-4H3,(H,17,18,19);
InChIKeyDDBCOXUKEDFEMM-UHFFFAOYSA-N
XLogP1.43
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
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sodium 1,4-dibutoxy-1,4-dioxobutane-2-sulfonic acid
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bis(3-methylbutyl) 2-hydroxybutanedioate
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1,4-didodecoxy-1,4-dioxobutane-2-sulfonic acid;1,4-dioctadecoxy-1,4-dioxobutane-2-sulfonic acid
CID 174797153
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
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CID 87803052
CID 87803052
azanium 1,4-bis(7-methyloctoxy)-1,4-dioxobutane-2-sulfonate
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sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887

Frequently Asked Questions

What is the IUPAC name of CID 172702360?
The IUPAC name of CID 172702360 (CID 172702360) is not available.
What is the SMILES notation for CID 172702360?
The canonical SMILES for CID 172702360 is CC(C)CCOC(=O)CC(C(=O)OCCC(C)C)S(=O)(=O)O.[K].
What is the InChIKey of CID 172702360?
The InChIKey is DDBCOXUKEDFEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S.K/c1-10(2)5-7-20-13(15)9-12(22(17,18)19)14(16)21-8-6-11(3)4;/h10-12H,5-9H2,1-4H3,(H,17,18,19);.
What are the key properties of CID 172702360?
CID 172702360 has a molecular weight of 377.52 g/mol, XLogP of 1.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172702360 is sourced from PubChem (CID 172702360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).