4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid

C19H27NO4S — CID 58511990

IUPAC4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid
SMILESCC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21C
InChIInChI=1S/C19H27NO4S/c1-18(2)13-14(21)12-17-19(18,3)15-8-4-5-9-16(15)20(17)10-6-7-11-25(22,23)24/h4-5,8-9,17H,6-7,10-13H2,1-3H3,(H,22,23,24)
InChIKeyKWBGZPPLNSWZKI-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.19
Rot. Bonds5

About 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid

4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid (PubChem CID 58511990) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid
PubChem CID58511990
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid
SMILESCC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21C
InChIInChI=1S/C19H27NO4S/c1-18(2)13-14(21)12-17-19(18,3)15-8-4-5-9-16(15)20(17)10-6-7-11-25(22,23)24/h4-5,8-9,17H,6-7,10-13H2,1-3H3,(H,22,23,24)
InChIKeyKWBGZPPLNSWZKI-UHFFFAOYSA-N
XLogP3.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid (CID 58511990) is 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid is CC1(C)CC(=O)CC2N(CCCCS(=O)(=O)O)c3ccccc3C21C.
What is the InChIKey of 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
The InChIKey is KWBGZPPLNSWZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-18(2)13-14(21)12-17-19(18,3)15-8-4-5-9-16(15)20(17)10-6-7-11-25(22,23)24/h4-5,8-9,17H,6-7,10-13H2,1-3H3,(H,22,23,24).
What are the key properties of 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid?
4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid has a molecular weight of 365.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4a-trimethyl-2-oxo-3,9a-dihydro-1H-carbazol-9-yl)butane-1-sulfonic acid is sourced from PubChem (CID 58511990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).