(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate

C19H18ClNO3S — CID 23470301

IUPAC(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1
InChIInChI=1S/C19H18ClNO3S/c1-12-2-6-15(7-3-12)25(22,23)24-14-5-9-19-17(11-14)16-10-13(20)4-8-18(16)21-19/h2-4,6-8,10,14,21H,5,9,11H2,1H3
InChIKeyANMZPBDCAHMZBY-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.39
Rot. Bonds3

About (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate

(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate (PubChem CID 23470301) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate
PubChem CID23470301
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1
InChIInChI=1S/C19H18ClNO3S/c1-12-2-6-15(7-3-12)25(22,23)24-14-5-9-19-17(11-14)16-10-13(20)4-8-18(16)21-19/h2-4,6-8,10,14,21H,5,9,11H2,1H3
InChIKeyANMZPBDCAHMZBY-UHFFFAOYSA-N
XLogP4.39
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate?
The IUPAC name of (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate (CID 23470301) is (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2CCc3[nH]c4ccc(Cl)cc4c3C2)cc1.
What is the InChIKey of (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate?
The InChIKey is ANMZPBDCAHMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-12-2-6-15(7-3-12)25(22,23)24-14-5-9-19-17(11-14)16-10-13(20)4-8-18(16)21-19/h2-4,6-8,10,14,21H,5,9,11H2,1H3.
What are the key properties of (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate?
(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate has a molecular weight of 375.88 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3,4,9-tetrahydro-1H-carbazol-3-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 23470301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).