(2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate

C25H23NO4S — CID 134846188

IUPAC(2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)cc3c2[nH]c2cc4c(cc23)C=CC(C)(C)O4)cc1
InChIInChI=1S/C25H23NO4S/c1-15-5-7-18(8-6-15)31(27,28)30-23-12-16(2)11-20-19-13-17-9-10-25(3,4)29-22(17)14-21(19)26-24(20)23/h5-14,26H,1-4H3
InChIKeyVPNLBZXQLPDEOY-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.89
Rot. Bonds3

About (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate

(2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate (PubChem CID 134846188) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate
PubChem CID134846188
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name(2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(C)cc3c2[nH]c2cc4c(cc23)C=CC(C)(C)O4)cc1
InChIInChI=1S/C25H23NO4S/c1-15-5-7-18(8-6-15)31(27,28)30-23-12-16(2)11-20-19-13-17-9-10-25(3,4)29-22(17)14-21(19)26-24(20)23/h5-14,26H,1-4H3
InChIKeyVPNLBZXQLPDEOY-UHFFFAOYSA-N
XLogP5.89
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-methoxy-2,2-dimethyl-7-(4-methylphenyl)sulfonyloxychromen-6-yl]methyl formate
CID 175355398
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
[3-(5,8-dimethoxy-2,2-dimethylchromene-6-carbonyl)-4-methoxyphenyl] 4-methylbenzenesulfonate
CID 53305202
3,3-dimethyl-12H-pyrano[2,3-c]acridin-7-one
CID 162837479
[2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl] 4-methylbenzenesulfonate
CID 168540888
1-[4-[6-(4-bromophenyl)sulfonylpyridazin-3-yl]sulfonylphenyl]-3,6-dimethyl-9H-carbazole
CID 155147307
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765
(2-chloro-4-formylphenyl) 4-methylbenzenesulfonate
CID 4770033
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) 4-methylbenzenesulfonate
CID 177498191
[3-(4-chlorophenyl)-6-methyl-2-oxopyran-4-yl] 4-methylbenzenesulfonate
CID 54772144
methanidyl 4-methylbenzenesulfonate;rutherfordium
CID 169042179

Frequently Asked Questions

What is the IUPAC name of (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate (CID 134846188) is (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(C)cc3c2[nH]c2cc4c(cc23)C=CC(C)(C)O4)cc1.
What is the InChIKey of (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate?
The InChIKey is VPNLBZXQLPDEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-15-5-7-18(8-6-15)31(27,28)30-23-12-16(2)11-20-19-13-17-9-10-25(3,4)29-22(17)14-21(19)26-24(20)23/h5-14,26H,1-4H3.
What are the key properties of (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate?
(2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate has a molecular weight of 433.53 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,7-trimethyl-10H-pyrano[3,2-h]carbazol-9-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 134846188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).