CID 162032643

C14H28NaO7S — CID 162032643

IUPAC—
SMILESCCCCC(CC)COS(=O)(=O)CC.O=C(O)CCC(=O)O.[Na]
InChIInChI=1S/C10H22O3S.C4H6O4.Na/c1-4-7-8-10(5-2)9-13-14(11,12)6-3;5-3(6)1-2-4(7)8;/h10H,4-9H2,1-3H3;1-2H2,(H,5,6)(H,7,8);
InChIKeyYWFRKKUEUBGGHF-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.12
Rot. Bonds11

About CID 162032643

CID 162032643 (PubChem CID 162032643) has the molecular formula C14H28NaO7S and a molecular weight of 363.43 g/mol.

Molecular Properties

Compound NameCID 162032643
PubChem CID162032643
Molecular FormulaC14H28NaO7S
Molecular Weight363.43 g/mol
Exact Mass363.15
IUPAC Name—
SMILESCCCCC(CC)COS(=O)(=O)CC.O=C(O)CCC(=O)O.[Na]
InChIInChI=1S/C10H22O3S.C4H6O4.Na/c1-4-7-8-10(5-2)9-13-14(11,12)6-3;5-3(6)1-2-4(7)8;/h10H,4-9H2,1-3H3;1-2H2,(H,5,6)(H,7,8);
InChIKeyYWFRKKUEUBGGHF-UHFFFAOYSA-N
XLogP2.12
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779
butanedioic acid;2-ethylhexan-1-ol
CID 159770263
2-ethylhexyl prop-2-ene-1-sulfonate
CID 175550499
2-ethylhexyl hexanoate;henicosakis(hexanoic acid)
CID 173234588
6,6-bis(2-ethylhexoxy)hexanoic acid
CID 174259034
2-(2-ethylhexoxy)acetic acid
CID 11651287
2-ethylhexyl methyl sulfate
CID 87904798
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
2-ethylhexyl 1-aminoethanesulfonate
CID 174411439
acetic acid;2-ethylhexyl acetate
CID 159619780
decanedioic acid;bis(2-ethylhexan-1-ol)
CID 161114783

Frequently Asked Questions

What is the IUPAC name of CID 162032643?
The IUPAC name of CID 162032643 (CID 162032643) is not available.
What is the SMILES notation for CID 162032643?
The canonical SMILES for CID 162032643 is CCCCC(CC)COS(=O)(=O)CC.O=C(O)CCC(=O)O.[Na].
What is the InChIKey of CID 162032643?
The InChIKey is YWFRKKUEUBGGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O3S.C4H6O4.Na/c1-4-7-8-10(5-2)9-13-14(11,12)6-3;5-3(6)1-2-4(7)8;/h10H,4-9H2,1-3H3;1-2H2,(H,5,6)(H,7,8);.
What are the key properties of CID 162032643?
CID 162032643 has a molecular weight of 363.43 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162032643 is sourced from PubChem (CID 162032643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).