CID 87087473

C20H38NaO7S — CID 87087473

IUPAC—
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.[Na]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(19(23)24,16-14-12-10-8-6-4-2)17(18(21)22)28(25,26)27;/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);
InChIKeyUMGUNMWNUUADJH-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.52
Rot. Bonds18

About CID 87087473

CID 87087473 (PubChem CID 87087473) has the molecular formula C20H38NaO7S and a molecular weight of 445.57 g/mol.

Molecular Properties

Compound NameCID 87087473
PubChem CID87087473
Molecular FormulaC20H38NaO7S
Molecular Weight445.57 g/mol
Exact Mass445.22
IUPAC Name—
SMILESCCCCCCCCC(CCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.[Na]
InChIInChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(19(23)24,16-14-12-10-8-6-4-2)17(18(21)22)28(25,26)27;/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);
InChIKeyUMGUNMWNUUADJH-UHFFFAOYSA-N
XLogP4.52
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-2-octyl-3-sulfobutanedioic acid
CID 88666278
2-butyl-2-nonyl-3-sulfobutanedioic acid
CID 88777214
azane;2,2-dihexyl-3-sulfobutanedioic acid
CID 173036583
azane;2,2-di(pentadecyl)-3-sulfobutanedioic acid
CID 173238893
azane;2,2-didodecyl-3-sulfobutanedioic acid
CID 173238883
(E)-but-2-enedioic acid;2,2-dioctyl-3-sulfobutanedioic acid
CID 162308281
2-dodecyl-2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 22623553
2-[bis(2-hydroxyethyl)amino]ethanol;2,2-didecyl-3-sulfobutanedioic acid
CID 158676054
2,2-bis(2-pentadecoxyethyl)-3-sulfobutanedioic acid
CID 142735513
dilithium;2,2-di(docosyl)-3-sulfobutanedioate
CID 139794779
dilithium;2,2-dihexadecyl-3-sulfobutanedioate
CID 139794854
dilithium;2,2-di(hexacosyl)-3-sulfobutanedioate
CID 139794815

Frequently Asked Questions

What is the IUPAC name of CID 87087473?
The IUPAC name of CID 87087473 (CID 87087473) is not available.
What is the SMILES notation for CID 87087473?
The canonical SMILES for CID 87087473 is CCCCCCCCC(CCCCCCCC)(C(=O)O)C(C(=O)O)S(=O)(=O)O.[Na].
What is the InChIKey of CID 87087473?
The InChIKey is UMGUNMWNUUADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.Na/c1-3-5-7-9-11-13-15-20(19(23)24,16-14-12-10-8-6-4-2)17(18(21)22)28(25,26)27;/h17H,3-16H2,1-2H3,(H,21,22)(H,23,24)(H,25,26,27);.
What are the key properties of CID 87087473?
CID 87087473 has a molecular weight of 445.57 g/mol, XLogP of 4.52, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87087473 is sourced from PubChem (CID 87087473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).