[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid

C30H31ClF7NO6S — CID 145184176

IUPAC[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid
SMILESCc1ccc(S(=O)(=O)C23CCN(C(=O)C4(O)CCCCC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl.O=CO
InChIInChI=1S/C29H29ClF7NO4S.CH2O2/c1-17-5-8-20(16-22(17)30)43(41,42)26-13-14-38(24(39)25(40)11-3-2-4-12-25)23(26)10-6-18-15-19(7-9-21(18)26)27(31,28(32,33)34)29(35,36)37;2-1-3/h5,7-9,15-16,23,40H,2-4,6,10-14H2,1H3;1H,(H,2,3)
InChIKeyXKXJGEMNDIFUQN-UHFFFAOYSA-N
MW702.09 g/mol
LogP6.55
Rot. Bonds4

About [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid

[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid (PubChem CID 145184176) has the molecular formula C30H31ClF7NO6S and a molecular weight of 702.09 g/mol. Its IUPAC name is [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid.

Molecular Properties

Compound Name[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid
PubChem CID145184176
Molecular FormulaC30H31ClF7NO6S
Molecular Weight702.09 g/mol
Exact Mass701.14
IUPAC Name[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid
SMILESCc1ccc(S(=O)(=O)C23CCN(C(=O)C4(O)CCCCC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl.O=CO
InChIInChI=1S/C29H29ClF7NO4S.CH2O2/c1-17-5-8-20(16-22(17)30)43(41,42)26-13-14-38(24(39)25(40)11-3-2-4-12-25)23(26)10-6-18-15-19(7-9-21(18)26)27(31,28(32,33)34)29(35,36)37;2-1-3/h5,7-9,15-16,23,40H,2-4,6,10-14H2,1H3;1H,(H,2,3)
InChIKeyXKXJGEMNDIFUQN-UHFFFAOYSA-N
XLogP6.55
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.09
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid?
The IUPAC name of [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid (CID 145184176) is [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid.
What is the SMILES notation for [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid?
The canonical SMILES for [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid is Cc1ccc(S(=O)(=O)C23CCN(C(=O)C4(O)CCCCC4)C2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)cc1Cl.O=CO.
What is the InChIKey of [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid?
The InChIKey is XKXJGEMNDIFUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF7NO4S.CH2O2/c1-17-5-8-20(16-22(17)30)43(41,42)26-13-14-38(24(39)25(40)11-3-2-4-12-25)23(26)10-6-18-15-19(7-9-21(18)26)27(31,28(32,33)34)29(35,36)37;2-1-3/h5,7-9,15-16,23,40H,2-4,6,10-14H2,1H3;1H,(H,2,3).
What are the key properties of [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid?
[9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid has a molecular weight of 702.09 g/mol, XLogP of 6.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9b-(3-chloro-4-methylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(1-hydroxycyclohexyl)methanone;formic acid is sourced from PubChem (CID 145184176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).