2,3-dicyclohexyl-2-sulfobutanedioic acid

C16H26O7S — CID 18759448

IUPAC2,3-dicyclohexyl-2-sulfobutanedioic acid
SMILESO=C(O)C(C1CCCCC1)C(C(=O)O)(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H26O7S/c17-14(18)13(11-7-3-1-4-8-11)16(15(19)20,24(21,22)23)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyTUCIAXXNRBXMNK-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.56
Rot. Bonds6

About 2,3-dicyclohexyl-2-sulfobutanedioic acid

2,3-dicyclohexyl-2-sulfobutanedioic acid (PubChem CID 18759448) has the molecular formula C16H26O7S and a molecular weight of 362.44 g/mol. Its IUPAC name is 2,3-dicyclohexyl-2-sulfobutanedioic acid.

Molecular Properties

Compound Name2,3-dicyclohexyl-2-sulfobutanedioic acid
PubChem CID18759448
Molecular FormulaC16H26O7S
Molecular Weight362.44 g/mol
Exact Mass362.14
IUPAC Name2,3-dicyclohexyl-2-sulfobutanedioic acid
SMILESO=C(O)C(C1CCCCC1)C(C(=O)O)(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C16H26O7S/c17-14(18)13(11-7-3-1-4-8-11)16(15(19)20,24(21,22)23)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,17,18)(H,19,20)(H,21,22,23)
InChIKeyTUCIAXXNRBXMNK-UHFFFAOYSA-N
XLogP2.56
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dicyclohexyl-2-sulfobutanedioic acid?
The IUPAC name of 2,3-dicyclohexyl-2-sulfobutanedioic acid (CID 18759448) is 2,3-dicyclohexyl-2-sulfobutanedioic acid.
What is the SMILES notation for 2,3-dicyclohexyl-2-sulfobutanedioic acid?
The canonical SMILES for 2,3-dicyclohexyl-2-sulfobutanedioic acid is O=C(O)C(C1CCCCC1)C(C(=O)O)(C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 2,3-dicyclohexyl-2-sulfobutanedioic acid?
The InChIKey is TUCIAXXNRBXMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7S/c17-14(18)13(11-7-3-1-4-8-11)16(15(19)20,24(21,22)23)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,17,18)(H,19,20)(H,21,22,23).
What are the key properties of 2,3-dicyclohexyl-2-sulfobutanedioic acid?
2,3-dicyclohexyl-2-sulfobutanedioic acid has a molecular weight of 362.44 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dicyclohexyl-2-sulfobutanedioic acid is sourced from PubChem (CID 18759448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).